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Professor Max Garcia Melchor
Visiting Academic, Chemistry

Biography

Max García-Melchor received his BSc in Chemistry and MSc in Theoretical Chemistry from the Universitat Autònoma de Barcelona. His Master and Doctorate studies, supervised by Prof. Agustí Lledós and Prof.Gregori Ujaque, involved the use of computational methods to elucidate the reaction mechanisms of several Pd-catalysed C-C cross-coupling reactions.

After obtaining his PhD in Chemistry in 2012, he joined the group of Prof. Núria López at the Institute of Chemical Research of Catalonia (ICIQ), where he conducted postdoctoral research that allowed him to underpin the mechanisms and factors that govern several catalytic processes on metal oxides surfaces.

In 2014, he was a recipient of one of the prestigious Beatriu de Pinós Postdoctoral Fellowships to conduct a second postdoctoral stay in the group of Prof. Jens Nørskov at Stanford University and the SLAC National Accelerator Laboratory. During this period, his research contributed to the understanding of the electrochemical water oxidation reaction catalysed by various metal-oxide-based materials, as well as to guide the design of high-performance catalysts for this process.

In November 2016, he took up an Assistant Professorship in Chemical Energy Systems in the School of Chemistry in Trinity College Dublin, where he leads the Computational Catalysis and Energy Materials (CCEM) Group. He is also one of the youngest funded investigators in the Advanced Materials and BioEngineering Research (AMBER) Centre. His research group at Trinity strives to use state-of-the-art computational methods to shed light on the underlying mechanisms of homogeneously and heterogeneously catalyzed reactions relevant to sustainable energy. His group also aims to leverage this knowledge together with machine learning algorithms to ultimately impel the accelerated rational design of more efficient and cost-effective (electro)(photo)catalysts.

Throughout his scientific career, he has received several national and international awards, including the Springer Theses Award, the Sant Jordi Award from the Catalan Chemical Society, the Young Investigator Award from the Organometallic Chemistry Division of the Spanish Royal Society of Chemistry, and the Roger Parsons Medal from the Royal Society of Chemistry. Overall, Max has co-authored over 50 research articles in top scientific journals such as Science, Nature Communications, and Nature Energy, including 1 book and 2 book chapters. Some of his research has been featured by Thomson Reuters as 'Hot Papers' for being top 0.1% of their academic fields, in various journal front covers and in a number of international media. To date, his publications have received over 3,950 citations (h-index = 25). He is also a member of several scientific societies, detailed below, member of the Early Career Advisory Board of the journal ChemCatChem and Reviewer Editor of Frontiers in Catalysis. Since 2021, he is also the Course Director of the MSc in Energy Science at Trinity College Dublin.

Publications and Further Research Outputs

Peer-Reviewed Publications

Peñas-Defrutos, M. N.; Bartolomé, C.; García-Melchor, M.; Espinet, P., Hidden aryl-exchange processes in stable 16e RhIII [RhCp*Ar2] complexes, and their unexpected transmetalation mechanism, Chemical Communications, 54, 2018, p984 - 987 Journal Article, 2018 DOI URL TARA - Full Text

Soriano-López J.; Schmitt W.; García-Melchor, M., Computational modelling of water oxidation catalysts, Current Opinion in Electrochemistry, 7, 2018, p22-30 Journal Article, 2018 DOI TARA - Full Text URL

Peñas-Defrutos, M. N.; Bartolomé, C.; García-Melchor, M.; Espinet, P., RhIAr/AuIAr' Transmetalation, a case of group exchange pivoting on formation of M-M' bonds via oxidative insertion, Angewandte Chemie International Edition, 58, 2019, p1-6 Journal Article, 2019 TARA - Full Text DOI URL

Magherusan, A. M.; Zhou, A.; Farquhar, E. R.; García-Melchor, M.; Twamley, B.; Que Jr, L.; McDonald, A. R. , Mimicking class I b Mn2-ribonucleotide reductase: A MnII2 complex and its reaction with superoxide, Angewandte Chemie - International Edition, 130, 2018, p930 - 934 Journal Article, 2018 DOI URL TARA - Full Text

Latimer, A. A.; Aljama, H.; Kakekhani, A.; Yoo, J. S.; Kulkarni, A.; Tsai, C.; García-Melchor, M.; Abild-Pedersen, F.; Nørskov, J. K. , Mechanistic insights into heterogeneous methane activation, Physical Chemistry Chemical Physics, 19, 2017, p3575-3581 Journal Article, 2017 DOI URL TARA - Full Text

Carchini, G.; García-Melchor, M.; Lodziana, Z.; López, N. , Understanding and tuning the intrinsic hydrophobicity of rare-earth oxides: A DFT+U study, ACS Applied Materials and Interfaces, 8, (1), 2016, p152 - 160 Journal Article, 2016 URL DOI TARA - Full Text

Carrasco, D.; García-Melchor, M.; Casares, J. A.; Espinet, P., Dramatic mechanistic switch in Sn/AuI group exchanges: Transmetalation vs. oxidative addition, Chemical Communications, 52, (23), 2016, p4305 - 4308 Journal Article, 2016 DOI URL TARA - Full Text

Almora-Barrios, N.; Pogodin, S.; Bellarosa, L.; García-Melchor, M.; Revilla-López, G.; García Rates, M.; Vázquez García, A. B.; Hernández Ariznavarreta, P.; López, N., Structure, activity, and deactivation mechanisms in double metal cyanide catalysts in the production of polyols, ChemCatChem, 7, (6), 2015, p928 - 935 Journal Article, 2015 URL DOI

García-Melchor, M.; López, N., Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2, Journal of Physical Chemistry C, 118, (20), 2014, p10921 - 10926 Journal Article, 2014 DOI URL TARA - Full Text

García-Melchor, M. , A theoretical study on Pd-catalyzed cross-coupling reactions, Springer, 2013 Book, 2013 URL DOI

García-Melchor, M.; Pacheco, M. C.; Nájera, C.; Ujaque, G.; Lledós, A., Mechanistic exploration of the Pd-catalyzed copper-free Sonogashira reaction, ACS Catalysis, 2, (1), 2012, p135 - 144 Journal Article, 2012 DOI URL

Theoretical evaluation of phosphine effects in cross-coupling reactions in, editor(s)Peruzzini, M.; Gonsalvi, L. , Phosphorus compounds: Advanced tools in catalysis and material sciences, Netherlands, Springer, 2011, pp57 - 84, [García-Melchor, M.; Ujaque, G.; Maseras, F.; Lledós, A.] Book Chapter, 2011 DOI URL

Fuentes, B.; García-Melchor, M.; Casares, J. A.; Ujaque, G.; Lledós, A.; Maseras, F.; Espinet, P., Palladium roundtrip in the Negishi coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: Experimental and DFT study of the transmetalation step, Chemistry - A European Journal, 16, (29), 2010, p8596 - 8599 Journal Article, 2010 DOI URL

Pérez-Rodríguez, M.; Braga, A. A. C.; García-Melchor, M.; Pérez-Temprano, M. H.; Casares, J. A.; Ujaque, G.; de Lera, A. R.; Álvarez, R.; Maseras, F.; Espinet, P. , The C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment, Journal of the American Chemical Society, 131, (10), 2009, p3650 - 3657 Journal Article, 2009 DOI URL

Vilella, L.; García-Melchor, M.; Balcells, D.; Lledós, A.; López, J.; Sancho, S.; Villarroya, B.; del Río, M.; Ciriano, M.; Tejel, C., Rhodium complexes promoting C-O bond formation in reactions with oxygen: The role of superoxo species, Chemistry - A European Journal, 23, 2017, p5232-5243 Journal Article, 2017 TARA - Full Text URL DOI

Fester, J.; García-Melchor, M.; Walton, A. S.; Bajdich, M.; Li, Z.; Lammich, L.; Vojvodic, A.; Lauritsen, J. V., Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands, Nature Communications, 8, 2017, p14169- Journal Article, 2017 URL DOI TARA - Full Text

Gopal, C. B.; García-Melchor, M.; Lee, S. C.; Shi, Y.; Monti, M.; Guan, Z.; Sinclair, R.; Bluhm, H.; Vojvodic, A.; Chueh, W. C., Equilibrium oxygen redox capacity of ultrathin CeO2-x depends non-monotonically on large biaxial strain, Nature Communications, 8 , 2017, p15360 - Journal Article, 2017 TARA - Full Text URL DOI

Higgins, D.; Wette, M.; Gibbons, B. M.; Siahrostami, S.; Hahn, C.; Escudero-Escribano, M.; García-Melchor, M.; Ulissi, Z.; Davis, R. C.; Mehta, A.; Clemens, B. M.; Nørskov, J. K.; Jaramillo, T. F., Copper silver thin films with metastable miscibility for oxygen reduction electrocatalysis in alkaline electrolytes, ACS Appl. Energy Mater. , 1, 2018, p1990 - 1999 Journal Article, 2018 TARA - Full Text URL DOI

Behan, J. A.; Hoque, Md. K.; Stamatin, S.; Perova, T.; Vilella, L.; García-Melchor, M.; Colavita, P. E., Experimental and computational study of dopamine as an electrochemical probe of the surface nanostructure of graphitized N-doped carbon, Journal of Physical Chemistry C, 122, (36), 2018, p20763 - 20773 Journal Article, 2018 DOI URL TARA - Full Text

García-Melchor, M.; Fuentes, B.; Lledós, A.; Casares, J. A.; Ujaque, G.; Espinet, P. , Cationic intermediates in the Pd-catalyzed Negishi coupling. Kinetic and DFT study of alternative transmetalation pathways in the Me-Me coupling of ZnMe2 and trans-PdMeCl(PMePh2)2, Journal of the American Chemical Society, 133, (34), 2011, p13519 - 13526 Journal Article, 2011 URL DOI

García-Melchor, M.; Gorelsky, S. I.; Woo, T. K. , Mechanistic analysis of iridium(III) catalyzed direct sp2 C-H arylation: A DFT study, Chemistry - A European Journal, 17, (49), 2011, p13847 - 13853 Journal Article, 2011 DOI URL

Wei, M.-M.; García-Melchor, M.; Daran, J.-C.; Audin, C.; Lledós, A.; Poli, R.; Deydier, E.; Manoury, E. , Coordination chemistry of new chiral P,N ferrocenyl ligands with half-sandwich ruthenium(II), rhodium(III), and iridium(III) complexes, Organometallics, 31, 2012, p6669 - 6680 Journal Article, 2012 DOI URL

C-C bond formation in, editor(s)Reedijk, J.; Poeppelmeier, K. R. , Comprehensive Inorganic Chemistry-II, 2nd Edition, Vol. 9, Elsevier, 2013, pp767 - 805, [García-Melchor, M.; Solans-Monfort, X.; Ujaque, G.] Book Chapter, 2013 URL DOI

García-Melchor, M.; Braga, A. A. C.; Lledós, A.; Ujaque, G.; Maseras, F. , Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms, Accounts of Chemical Research, 46, (11), 2013, p2626 - 2634 Journal Article, 2013 URL DOI

Behan, J. A.; Grajkowski, F.; Jayasundara, D. R.; Vilella-Arribas, L.; García-Melchor, M.; Colavita, P. E., Influence of carbon nanostructure and oxygen moieties on dopamine adsorption and charge transfer kinetics at glassy carbon surfaces, Electrochimica Acta, 304, 2019, p221 - 230 Journal Article, 2019 URL DOI TARA - Full Text

delPozo, J.; Carrasco, D.; Pérez-Temprano, M. H.; García-Melchor, M.; Álvarez, R.; Casares, J. A.; Espinet, P., Stille coupling involving bulky groups feasible with gold cocatalyst, Angewandte Chemie - International Edition, 52, (8), 2013, p2189 - 2193 Journal Article, 2013 DOI URL

Carchini, G.; Almora-Barrios, N.; Revilla-López, G.; Bellarosa, L.; García-Muelas, R.; García- Melchor, M.; Pogodin, S.; Blonski, P.; López, N. , How theoretical simulations can address the structure and activity of nanoparticles, Topics in Catalysis, 56, 2013, p1262 - 1272 Journal Article, 2013 URL DOI

Farra, R.; García-Melchor, M.; Eichelbaum, M.; Hashagen, M.; Frandsen, W.; Allan, J.; Girgsdies, F.; Schlögl, R.; Szentmiklósi, L.; López, N.; Teschner, D. , Promoted ceria: A structural, catalytic, and computational study, ACS Catalysis, 3, (10), 2013, p2256 - 2268 Journal Article, 2013 DOI URL

García-Melchor, M.; Bellarosa, L.: López, N. , Unique reaction path in heterogeneous catalysis: The concerted semi-hydrogenation of propyne to propene on CeO2, ACS Catalysis, 4, (11), 2014, p4015 - 4020 Journal Article, 2014 DOI URL

Capdevila-Cortada, M.; García-Melchor, M.; López, N. , Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study, Journal of Catalysis, 327, 2015, p58 - 64 Journal Article, 2015 URL DOI

Bellarosa, L.; Brozek, C.; García-Melchor, M.; Dinca, M.; López, N., When the solvent locks the cage: Theoretical insight into the transmetalation of MOF-5 lattices and its kinetic limitations, Chemistry of Materials, 27, (9), 2015, p3422 - 3429 Journal Article, 2015 DOI URL

Zhou, M.; Cai, L.; Bajdich, M.; García-Melchor, M.; Li, H.; He, J.; Wilcox, J.; Wu, W.; Vojvodic, A.; Zheng, X., Enhancing catalytic CO oxidation over Co3O4 nanowires by substituting Co2+ with Cu2+, ACS Catalysis, 5, (8), 2015, p4485-4491 Journal Article, 2015 URL DOI

Behan, J. A.; Mates-Torres, E.; Stamatin, S. N.; Domínguez, C.; Iannaci, A.; Fleischer, K.; Hoque, Md. K.; Perova, T. S.; García-Melchor, M.; Colavita, P. E., Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction, Small, 15, 2019, p1902081- Journal Article, 2019 TARA - Full Text DOI

García-Melchor, M.; Vilella, L.; López, N.; Vojvodic, A., Computationally probing the performance of hybrid, heterogeneous and homogeneous Ir-based catalysts for water oxidation, ChemCatChem, 8, (10), 2016, p1792 - 1798 Journal Article, 2016 URL DOI TARA - Full Text

Zhang, B.; Zheng, X.; Voznyy, O.; Comin, R.; Bajdich, M.; García-Melchor, M.; Xu, J.; Liu, M.; Pelayo García de Arquer, F.; Thang Dinh, C.; Fan, F.; Yuan, M.; Yassitepe, E.; Janmohamed, A.; Chen, N.; Regier, T.; Han, L.; Xin, H. L.; Zheng, L.; Yang, H.; Vojvodic, A.; Sargent, E. H., Homogeneously dispersed multimetal oxygen-evolving catalysts, Science, 352, 2016, p333 - 337 Journal Article, 2016 DOI TARA - Full Text URL

Desmond Ng, J. W.; García-Melchor, M.; Bajdich, M.; Kirk, C.; Chakthranont, P.; Vojvodic, A.; Jaramillo, T. F. , Gold-supported cerium-doped NiOx catalysts for water oxidation, Nature Energy, 1, 2016, p16053- Journal Article, 2016 DOI TARA - Full Text URL

Siahrostami, S.; Tsai, C.; Karamad, M.; Koitz, R.; García-Melchor, M.; Bajdich, M.; Vojvodic, A.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F., Two-dimensional materials as catalysts for energy conversion, Catalysis Letters, 146, (10), 2016, p1917 - 1921 Journal Article, 2016 DOI URL TARA - Full Text

Skafte, T. L.; Guan, Z.; Machala, M. L.; Gopal, C. B.; Monti, M.; Martinez, L.; Stamate, E.; Sanna, S.; Garrido Torres, J. A.; Crumlin, E. J.; García-Melchor, M.; Bajdich, M.; Chueh, W. C.; Graves, C., Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates, Nature Energy, 4, 2019, p846- Journal Article, 2019 TARA - Full Text URL DOI

Craig, M.; Coulter, G. O.; Dolan, E. T.; Soriano-López, J.; Mates-Torres, E.; Schmitt, W.; García-Melchor, M., Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential, Nature Communications, 10, 2019, p4993- Journal Article, 2019 TARA - Full Text DOI

Davó-Quiñonero, A.; Bailón-García, E.; López-Rodríguez, S.; Juan-Juan, J.; Lozano-Castelló, D.; García-Melchor, M.; Herrera, F. C.; Pellegrin, E.; Escudero, C.; Bueno-Lopez, A, Insights into the oxygen vacancy filling mechanism in CuO/CeO2 catalysts: A key step toward high selectivity in preferential CO oxidation, ACS Catalysis, 10, 2020, p6532 - 6545 Journal Article, 2020 DOI TARA - Full Text

Kuznetsova, V.; Mates-Torres, E.; Prochukhan, N.; Marcastel, M.; Purcell-Milton, F.;O'Brien, J.; Visheratina, Anastasia; Martínez-Carmona, M.; Gromova, Y.; *García-Melchor, M.;Gun'ko, Y., Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots, ACS Nano, 13, 2019, p13560 - 13572 Journal Article, 2019 TARA - Full Text DOI

Craig, M. J. ; Garcia-Melchor, M., Discerning activity and inactivity in earth-abundant molecular oxygen evolution catalysts, ChemCatChem, 12, 2020, p4775- Journal Article, 2020 DOI TARA - Full Text

Nugent, J. W.; García-Melchor, M.; Fout, A. R. , Cobalt-catalyzed ammonia borane dehydrogenation: Mechanistic insight and isolation of a cobalt hydride-amidoborane complex, Organometallics, 39, 2020, p2917 - 2927 Journal Article, 2020 DOI TARA - Full Text

Ako, A. M.; Kathalikkattil, A. C.; Elliott, R.; Soriano-López, J.; McKeogh, I. M.; Zubair, M.; Twamley, B.; Zhu, N.; García-Melchor, M.; Kruger, P. E.; Schmitt, W., Synthetic approaches to metallo-supramolecular Co(II) polygons and potential use for H2O oxidation, Inorganic Chemistry, 59, 2020, p14432- Journal Article, 2020 DOI TARA - Full Text

Craig, M. J.; Barda-Chatain, R.; García-Melchor, M., Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction, Journal of Catalysis, 393, 2021, p202- Journal Article, 2021 URL

Maddock, L. C. H.; Mu, M.; Kennedy, A. R.; García-Melchor, M.; Hevia, E., Facilitating ferration of aromatic substrates through intramolecular sodium mediation, Angewandte Chemie International Edition, 133, (28), 2021, p15424- Journal Article, 2021 DOI

Sahm, C.; Mates-Torres, E.; Eliasson, N.; Sokolowski, K.; Wagner, A.; Dalle, K.; Huang, Z.; Scherman, O.; Hammarström, L.; García-Melchor, M.; Reisner, E., Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots, Chemical Science, 12, (26), 2021, p9078- Journal Article, 2021 DOI

Craig, M. J.; García-Melchor, M., High-throughput screening and rational design to drive discovery in molecular water oxidation catalysis, Cell Reports Physical Science, 2, 2021, p100492- Journal Article, 2021 DOI URL

Brennan, K.; Watson, G. W.; García-Melchor, M., A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode, Catalysis Science & Technology, 11, 2021, p5633- Journal Article, 2021 DOI

Craig, M. J.; García-Melchor, M., Applying active learning to the screening of molecular oxygen evolution catalysts, Molecules, 26, 2021, p6362- Journal Article, 2021 DOI URL

Craig, M. J.; García-Melchor, M., Faster hydrogen production in alkaline media, Nature Catalysis, 3, 2020, p967- Journal Article, 2020 URL DOI

López-Rodríguez, S.; Davó-Quiñonero, A.; Bailón-García, E.; Lozano-Castelló, D.; García-Melchor, M.; Herrera, F. C.; Pellegrin, E.; Escudero, C.; Bueno-López, A., Elucidating the role of the metal catalyst and oxide support in Ru/CeO2 catalysed CO2 methanation, The Journal of Physical Chemistry C, 125, 2021, p25533-25544 Journal Article, 2021 DOI

Davó-Quiñoneroa, A.; López-Rodríguez, S.; Chaparro-Garnica, C.; Martín-García, I.; Bailón-García, E.; Lozano-Castelló, D.; Bueno-López, A.; García-Melchor, M., Investigations of the effect of H2 in CO oxidation over ceria catalysts, Catalysts, 11, 2021, p1556- Journal Article, 2021 URL DOI

Kehoe, D.; Mates-Torres, E.; Samokhvalov, P.; García-Melchor, M.; Gun'ko, Y. K. , Chiroptically active 1D ultrathin AuAg nanostructures, Journal of Physical Chemistry C, 2021 Journal Article, 2021 URL DOI

Marcos-Ayuso, G.; Peñas-Defrutos, M. N.; Gallego, A. M.; García-Melchor; Martínez-Ilarduya, J. M.; Espinet, P., Inexistence of a special catalytic cycle for the Stille aryl-alkynyl coupling. Catalysis pitfalls explained and solved, Journal of American Chemical Society, 2022 Journal Article, 2022

Peñas-Defrutos, M. N.; Bartolomé, C.; García-Melchor, M.; Espinet, P. , Can Rh(I) oxidize Au(I)? Opposite effects of added AsPh3 uncover a drastic mechanistic switch in RhI/AuI transmetalations, Angewandte Chemie International Edition, 2022 Journal Article, 2022

Sahm, C. D.; Ciotti, A.; Mates-Torres, E.; Badiani, V.; Sokolowski, K.; Neri, G.; Cowan, A. J.; García-Melchor, M.; Reisner, E., Tuning the local chemical environment of ZnSe QDs with dithiols towards photocatalytic CO2 reduction, Journal of American Chemical Society, 2022 Journal Article, 2022

Craig, M. J.; García-Melchor, M. , Reaction descriptors for the oxygen evolution reaction: Recent advances, challenges and opportunities, Current Opinion in Electrochemistry, 2022 Journal Article, 2022

García-Melchor, M. and Zhang, H., Rational design of water oxidation catalysts informed by computational and experimental investigations, Chem Catalysis, 2, (8), 2022, p1838-1840 Journal Article, 2022 DOI

Zhang, H. and García-Melchor, M., Interrogating the oxygen evolution reaction mechanism at the atomic scale, Chem Catalysis, 2, (8), 2022, p1835-1837 Journal Article, 2022 DOI

Najera, D.C. and Peñas-Defrutos, M.N. and García-Melchor, M. and Fout, A.R., γ-Agostic interactions in (MesCCC)Fe-Mes(L) complexes, Chemical Communications, 58, (69), 2022, p9626-9629 Journal Article, 2022 DOI

Park, Y.J. and Peñas-Defrutos, M.N. and Drummond, M.J. and Gordon, Z. and Kelly, O.R. and Garvey, I.J. and Gullett, K.L. and García-Melchor, M. and Fout, A.R., Secondary Coordination Sphere Influences the Formation of Fe(III)-O or Fe(III)-OH in Nitrite Reduction: A Synthetic and Computational Study, Inorganic Chemistry, 61, (21), 2022, p8182-8192 Journal Article, 2022 DOI

López-Rodríguez, S. and Davó-Quiñonero, A. and Bailón-García, E. and Lozano-Castelló, D. and Herrera, F.C. and Pellegrin, E. and Escudero, C. and García-Melchor, M. and Bueno-López, A., Elucidating the Role of the Metal Catalyst and Oxide Support in the Ru/CeO2-Catalyzed CO2Methanation Mechanism, Journal of Physical Chemistry C, 125, (46), 2021, p25533-25544 Journal Article, 2021 DOI

Peñas-Defrutos, M.N. and Bartolomé, C. and García-Melchor, M. and Espinet, P., Rh I Ar/Au I Ar′ Transmetalation: A Case of Group Exchange Pivoting on the Formation of Mâ^'M′ Bonds through Oxidative Insertion, Angewandte Chemie - International Edition, 58, (11), 2019, p3501-3505 Journal Article, 2019 DOI

Garcia-Melchor, M. and Bellarosa, L. and López, N., Erratum: Unique reaction path in heterogeneous catalysis: The concerted semi-hydrogenation of propyne to propene on CeO2((ACS Catalysis (2014) 4:11 (4015-4020) DOI: 10.1021/cs5011508), ACS Catalysis, 5, (3), 2015, p1525 Journal Article, 2015 DOI

Marcos-Ayuso, G. and Peñas-Defrutos, M.N. and Gallego, A.M. and García-Melchor, M. and Martínez-Ilarduya, J.M. and Espinet, P., Problematic ArF-Alkynyl Coupling with Fluorinated Aryls. from Partial Success with Alkynyl Stannanes to Efficient Solutions via Mechanistic Understanding of the Hidden Complexity, Journal of the American Chemical Society, 145, (1), 2023, p527-536 Journal Article, 2023 DOI

Tyndall, D. and Craig, M.J. and Gannon, L. and McGuinness, C. and McEvoy, N. and Roy, A. and García-Melchor, M. and Browne, M.P. and Nicolosi, V., Demonstrating the source of inherent instability in NiFe LDH-based OER electrocatalysts, Journal of Materials Chemistry A, 2023 Journal Article, 2023 DOI

Logallo, A. and Mu, M. and García-Melchor, M. and Hevia, E., Building Square Planar Cobalt (II) Complexes via Sodium Mediated Cobaltation of Fluoroarenes, Angewandte Chemie - International Edition, 61, (49), 2022 Journal Article, 2022 DOI

Logallo, A. and Maddock, L.C.H. and Mu, M. and Gravogl, L. and Jin, N. and Peñas-Defrutos, M.N. and Meyer, K. and García-Melchor, M. and Hevia, E., Unlocking the Metalation Applications of TMP-powered Fe and Co(II) bis(amides): Synthesis, Structure and Mechanistic Insights, Angewandte Chemie - International Edition, 63, (24), 2024 Journal Article, 2024 DOI

Salomone, M. and Re Fiorentin, M. and Risplendi, F. and Raffone, F. and Sommer, T. and García-Melchor, M. and Cicero, G., Efficient mapping of CO adsorption on Cu1â^'xMx bimetallic alloys via machine learning, Journal of Materials Chemistry A, 12, (23), 2024, p14148-14158 Journal Article, 2024 DOI

Sharp, J. and Ciotti, A. and Andrews, H. and Udayasurian, S.R. and García-Melchor, M. and Li, T., Sustainable Electrosynthesis of Cyclohexanone Oxime through Nitrate Reduction on a Zn-Cu Alloy Catalyst, ACS Catalysis, 14, (5), 2024, p3287-3297 Journal Article, 2024 DOI

Zhang, X. and Huang, W. and Yu, L. and García-Melchor, M. and Wang, D. and Zhi, L. and Zhang, H., Enabling heterogeneous catalysis to achieve carbon neutrality: Directional catalytic conversion of CO2 into carboxylic acids, Carbon Energy, 6, (3), 2024 Journal Article, 2024 DOI

Mu, M. and Walker, K.L. and Sánchez-Sanz, G. and Waymouth, R.M. and Trujillo, C. and Muldoon, M.J. and García-Melchor, M., Insights into the Palladium(II)-Catalyzed Wacker-Type Oxidation of Styrene with Hydrogen Peroxide and tert-Butyl Hydroperoxide, ACS Catalysis, 14, (3), 2024, p1567-1574 Journal Article, 2024 DOI

Kevin Brennan, Graeme W. Watson, Max García-Melchor, Solvation effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode, Catalysis Science & Technology, 14, (4), 2024, p1043-1051 Journal Article, 2024

Mu, M. and Peñas-Defrutos, M.N. and García-Melchor, M., Challenges in the computational modelling of bimetallic Câ€"H activation processes, Advances in Organometallic Chemistry, 81, 2024, p329-348 Journal Article, 2024 DOI

Ciotti, A. and García-Melchor, M., The importance of surface coverages in the rational design of electrocatalysts, Current Opinion in Electrochemistry, 42, (101402), 2023 Journal Article, 2023 DOI

Chang, B. and Feng, C. and Garcia-Melchor, M. and Zhang, H., Redox-couple-assisted CO2 capture on solid-electrolyte reactor, Chem, 9, (10), 2023, p2733-2735 Journal Article, 2023 DOI

Mu, M. and Logallo, A. and Hevia, E. and García-Melchor, M., Interaction and Energy Decomposition Analyses to Predict Stability of Tetraaryl Square Planar Cobalt Complexes, ChemCatChem, 15, (19), 2023 Journal Article, 2023 DOI

Carla Casadevall, Ava Lage, Manting Mu, Heather Greer, Daniel Antón-García, Julea Butt, Lars Jeuken, Graeme Watson, Max Garcia-Melchor, Erwin reisner, Size-dependent activity of carbon dots for photocatalytic H2 generation in combination with a molecular Ni cocatalyst, Nanoscale, 15, (38), 2023, p15775-15784 Journal Article, 2023

Craig, M.J. and Kleuker, F. and Bajdich, M. and García-Melchor, M., FEFOS: a method to derive oxide formation energies from oxidation states, Catalysis Science and Technology, 13, (11), 2023, p3427-3435 Journal Article, 2023 DOI

Tortajada, A. and Bole, L.J. and Mu, M. and Stanford, M. and Peñas-Defrutos, M.N. and García-Melchor, M. and Hevia, E., Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH2SiMe3)3: unlocking polybasic behaviour and competing lateral borane sodiation, Chemical Science, 14, (24), 2023, p6538-6545 Journal Article, 2023 DOI

Tortajada, A. and Righetti, G.L. and McGinley, A. and Mu, M. and García-Melchor, M. and Hevia, E., Alkene Isomerisation Catalysed by a Superbasic Sodium Amide, Angewandte Chemie - International Edition, 63, (38), 2024 Journal Article, 2024 DOI

Najera, D.C. and Peñas-Defrutos, M.N. and García-Melchor, M. and Fout, A.R., Identity of the Silyl Ligand in an Iron Silyl Complex Influences Olefin Hydrogenation: An Experimental and Computational Study, Inorganic Chemistry, 2024 Journal Article, 2024 DOI

Huang, H. and Xu, L. and Zuo, S. and Song, L. and Zou, C. and García-Melchor, M. and Li, Y. and Ren, Y. and Rueping, M. and Zhang, H., Manipulation of Oxidation States on Phase Boundary via Surface Layer Modification for Enhanced Alkaline Hydrogen Electrocatalysis, Advanced Materials, 2024 Journal Article, 2024 DOI

Non-Peer-Reviewed Publications

García-Melchor M , Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, Inorganic Ireland Symposium, Dublin, May 16th, 2017 Invited Talk, 2017

García-Melchor M , Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, VI ECOSTBio Scientific Workshop, Lisbon, Portugal, March 30-31, 2017 Invited Talk, 2017

García-Melchor M , Computationally Probing the Performance of Hybrid, Heterogeneous and Homogeneous Ir-based Catalysts for Water Oxidation, II Molecules and Materials for Artificial Photosynthesis Conference, Cancun, Mexico, February 25th, 2016 Invited Talk, 2016

García-Melchor M , Computational Catalysis: Tuning and Predicting Reactivity at the Atomic Scale, Invited Special Seminar, University of Illinois Urbana-Champaign, U.S, February 16th, 2016 Invited Talk, 2016

García-Melchor M , Computational Catalysis: Tuning and Predicting Reactivity at the Atomic Scale, Invited Special Seminar, University of Glasgow, U.K., March 17th, 2016 Invited Talk, 2016

García-Melchor, M. , Unexpected Reaction Pathways in Heterogeneous Catalysis, Invited Seminar, Universidad de Valladolid, Spain, July 22nd, 2014 Invited Talk, 2014

García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Universitat Autònoma de Barcelona, 2012 Thesis, 2012

García-Melchor M, Rational Design of High-Performance Catalysts for Sustainable Energy Conversion and Storage, XV AIChE Annual Meeting, Salt Lake City, Utah, U.S., November 8-9th, 2015 Poster, 2015

García-Melchor M, Homolytic Products from Heterolytic Paths in H2 Dissociation on CeO2, Annual Pacific Coast Catalysis Society (PCCS) Meeting, Stanford, California, U.S., September 19th , 2014 Poster, 2014

García-Melchor M, Understanding the High Performance of CeO2 as Catalyst in the Hydrogenation of Alkynes to Olefins: A DFT+U Study, 11th European Congress on Catalysis - EuropaCat-XI, Lyon, France, September 1-6th, 2013 Poster, 2013

García-Melchor M, On the Origin of the Enantioselectivity in an Asymmetric Suzuki-Miyaura Coupling: A DFT study, XXV International Conference on Organometallic Chemistry (ICOMC), Lisbon, Portugal, September 2-7th, 2012 Oral Presentation, 2012

García-Melchor M, A QM Study on the Origin of the Enantioselectivity: The Asymmetric Suzuki-Miyaura Cross-Coupling Reaction, Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain, July 17-22th, 2011 Poster, 2011

García-Melchor M, Palladium Roundtrip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: A DFT Study of the Transmetalation Step, XXVIII Meeting of the Spanish Organometallic Chemistry Group (GEQO), Huelva, Spain, September 7-10th, 2010 Poster, 2010

García-Melchor M, A DFT Study of the Transmetalation Step in the Negishi Cross-Coupling Reaction of trans-[PdMeClL2] with ZnMeCl, II School on Organometallic Chemistry Marcial Moreno Mañas, Valencia, Spain, July 6-8th, 2009 Poster, 2009

García-Melchor M, A DFT Study of the Transmetalation Step in the Negishi Cross-Coupling Reaction of trans-[PdMeClL2] with ZnMeCl, Theoretical Chemistry: Modeling Reactivity from gas phase to biomolecules and solids. Celebrating 25 years of the Reference Network on Theoretical and Computational Chemistry of Catalonia, Barcelona, Spain, June 29th - July 3rd, 2009 Poster, 2009

García-Melchor M, A Computational Analysis of the Transmetalation Step in the Negishi Cross-Coupling Reaction, 6th Congress on Electronic Structure: Principles and Applications (ESPA), Mallorca, Spain, September 2-5th, 2008 Poster, 2008

García-Melchor M, Theoretical Insights into the Mechanism of the Transmetalation Step in the Negishi Cross-Coupling Reaction, XXIII International Conference on Organometallic Chemistry (ICOMC), Rennes, France, July 13-18th, 2008 Poster, 2008

García-Melchor M, Mechanistic Pathways for the Transmetalation Step in the Negishi Cross-Coupling Reaction: A DFT Study, I School on Organometallic Chemistry Marcial Moreno Mañas, Ciudad Real, Spain, July 1-3rd , 2008 Poster, 2008

García-Melchor M, The Transmetalation Step in the Negishi Cross-Coupling Reaction from a Computational Perspective, 37th Inorganic Reaction Mechanisms Group Meeting (IRMGM), Barcelona, Spain, January 9-12th, 2008 Poster, 2008

García-Melchor M, Computational Modelling and Design of Novel Water Oxidation Catalysts, 3rd EuCheMS Congress on Green and Sustainable Chemistry (EuGSC), York, U.K., September 3rd-6th, 2017 Oral Presentation, 2017

García-Melchor, M., Understanding and Designing Novel Catalytic Systems for Energy Applications, Invited Seminar, School of Chemistry, University College Dublin, Dublin, Ireland, 2018 Invited Talk, 2018

García-Melchor, M., Computational Modelling and Design of Novel Catalytic Systems for Renewable Energy Technologies, Invited Seminar, Department of Chemistry, Maynooth University, Dublin, Ireland., 2018 Invited Talk, 2018

García-Melchor, M., Computational Modelling and Design of Water Oxidation (Electro)catalysts, VIII ECOSTBio Scientific Workshop, Berlin, Germany, 2018 Invited Talk, 2018

García-Melchor, M., Towards the Computational Rational Design of High-Performance Water Oxidation Electrocatalysts, UK Catalysis Conference 2019, Loughborough, U.K., 2019 Oral Presentation, 2019

García-Melchor, M., Computational Modelling and Design of High-Performance Water Oxidation Electrocatalysts, 257th ACS National Meeting, Orlando, Florida, U.S., 2019 Oral Presentation, 2019

García-Melchor, M., Unexpected Transmetalation Mechanisms in Bimetallic Catalysis, 23rd European Conference on Organometallic Chemistry (EuCOMC 2019), Helsinki, Finland, 2019 Invited Talk, 2019

Craig, M. J.; Mates-Torres, E.; García-Melchor, M., Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential, IoChem-BD, 2019 Dataset, 2019 URL DOI

Craig, M. J.; Coulter, G. O.; Dolan, E. T.; Soriano-López, J.; Mates-Torres, E.; Schmitt, W.; García-Melchor, M., 'Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential', ChemRXiv, 2019, - Digital research resource production, 2019 DOI URL

Garcia-Melchor, M., Towards the Computational Rational Design of High-Performance Water Oxidation Electrocatalysts, XXXVII Biennial Meeting of the Spanish Royal Society of Chemistry, San Sebastian, Spain, May 2019, 2019 Poster, 2019

García-Melchor, M. , Accelerating the Discovery of Materials for Energy Conversion and Storage, Annual AMBER Conference, Portlaoise, 2020 Invited Talk, 2020

García-Melchor, M. , PhD Day, Tarragona, 2020, Institute of Chemical Research of Catalonia (ICIQ) Invited Talk, 2020

García-Melchor, M. , 4th International Conference on Fundamentals and Applications of Cerium Dioxide in Catalysis, Stanford, California, 2022 Invited Talk, 2022

García-Melchor, M. , Department of Chemistry Seminar, Genève, Switzerland, 2022, Université de Genève, Invited Talk, 2022

García-Melchor, M. , Department of Chemistry and Biochemistry Seminar, Bern, Switzerland, 2022, University of Bern Invited Talk, 2022

García-Melchor, M. , Accelerated Rational Design of Molecular Water Oxidation Catalysts, 27th International Conference of International Academy of Physical Sciences (CONIAPS XXVII), (online event), 2021, National Institute of Technology (NIT) Jamshedpur, India Invited Talk, 2021

Garcia-Melchor, M., Computational Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis, Annual RSC Electrochemistry Group Meeting, (online event), 2021, RSC Electrochemistry Group Invited Talk, 2021

Garcia-Melchor, M., Modelling & Accelerated Rational Design of Molecular Catalysts for Sustainable Hydrogen Production, XXXVIII Meeting of the Organometallic Chemistry Division of the Spanish Royal Society of Chemistry (GEQO). , (online event), 2020, GEQO, The Spanish Royal Society of Chemistry Invited Talk, 2020

Garcia-Melchor, M., Computational Catalysis: Predicting and Tuning Reactivity at the Atomic Scale , Invited Special Seminar, Dublin, Ireland, 2016, School of Chemistry, Trinity College Dublin Invited Talk, 2016

García-Melchor, M. , Catalysis and Modeling Symposium, Rungstedgaard, Denmark, 2022, Technical University of Denmark Invited Talk, 2022

García-Melchor, M. , Physical Science and Engineering Division Seminar, King Abdullah University of Science and Technology, Saudi Arabia, 2022 Invited Talk, 2022

Mates-Torres, E.; García-Melchor, M., Chiroptically active 1D ultrathin AuAg nanostructures, ioChem-BD, 2021 Dataset, 2021 DOI

Davó-Quiñoneroa, A.; García-Melchor, M., Elucidating the role of the metal catalyst and oxide support in Ru/CeO2 catalysed CO2 methanation, ioChem-BD, 2021 Dataset, 2021 DOI

Brennan, K.; Watson, G. W.; García-Melchor, M., A computational study of the electrochemical cyanide reduction for ambient ammonia production on a nickel cathode. , ioChem-BD, 2021 Dataset, 2021 DOI

Craig, M. J.; García-Melchor, M. , High-throughput screening and rational design to drive discovery in molecular water oxidation catalysis., ioChem-BD, 2021 Dataset, 2021 DOI

Mates-Torres, E.; García-Melchor, M., Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots. , ioChem-BD, 2021 Dataset, 2021 DOI

Mu, M.; García-Melchor, M., Facilitating ferration of aromatic substrates through intramolecular sodium mediation. , ioChem-BD, 2021 Dataset, 2021 DOI

Craig, M. J.; García-Melchor, M, Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction. , ioChem-BD, 2021 Dataset, 2021 DOI

García-Melchor, M., Cobalt-catalyzed ammonia borane dehydrogenation: Mechanistic insight and isolation of a cobalt hydride-amidoborane complex, ioChem-BD, 2020 Dataset, 2020 DOI

Craig, M. J.; García-Melchor, M., Discerning activity and inactivity in earth-abundant molecular oxygen evolution catalysts. , ioChem-BD, 2020 Dataset, 2020 DOI

Mates-Torres, E.; García-Melchor, M., Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots., ioChem-BD, 2019 Dataset, 2019 DOI

Mates-Torres, E.; García-Melchor, M., Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction., ioChem-BD, 2019 Dataset, 2019 DOI

Research Expertise

Description

I currently lead the Computational Catalysis and Energy Materials (CCEM) Group and I am one of the youngest Principal Investigators of the second phase of the AMBER (Advanced Materials and BioEngineering Research) Centre funded by Science Foundation Ireland.

My research group interests revolve around the use of advanced quantum mechanics methods and artificial intelligence to understand, improve, and rationally design homogeneous and heterogeneous (electro)catalysts for sustainable energy and relevant industrial processes. Our research efforts span across four main different areas:

1. Electrocatalysts for Sustainable Energy
2. Two-dimensional Materials for Catalysis
3. Metal Oxides Catalysis
4. Homogeneous Catalysis

Most of our computational studies are conducted in close collaboration with leading experimental groups from worldwide research institutions to support our theoretical predictions. Altogether, these collaborations have led to several breakthroughs which have resulted in the publication, in the last 4 years, of 20 research articles in the top journals Science, Nature Energy, Nature Communications, and Small, as well as one patent. Some of these breakthroughs are:

. The design a gold-supported cerium-doped nickel oxide as one of the most highly efficient oxygen evolution electrocatalysts known to date (Nat. Energ. 2016, 1, 16053). This work has received to date 225 citations and has been featured by Thomson Reuters as 'Hot Paper' for being top 0.1% of their academic field, as well as in several international media.

. Guiding the discovery of a precious metal-free water oxidation electrocatalyst with a record performance (Science, 2016, 352, 333). This work has received to date over 800 citations and has been featured by Thomson Reuters as 'Hot Paper'.

. Understanding the mechanistic details of the water dissociation and oxidation reactions on gold-supported cobalt nanoislands (Nat. Commun. 2017, 8, 14169). This work has received to date 58 citations.

. Rationalising the origin of up to a four-fold enhancement of the equilibrium oxygen storage capacity of ceria under both compressive and tensile strain (Nat. Commun. 2017, 8, 15360). This work has received to date 41 citations and has been featured by the U.S. DOE, Silicon Republic, Newswise, Science Daily, Phys.org, and Cemag.us.

. Establishing linear scaling relations for molecular oxygen evolution catalysts and set the guidelines for the accelerated rational design of novel and cost-effective complexes exhibiting a near-zero overpotential (Nat. Commun. 2019, 10, 4993). This work has been featured in Phys.org, Trinity News, Silicon Republic, Nat. Commun. Editors' Highlights, Inverse, Hydrogen Fuel News, Nature World News, Chemistry World, and Azo Clean Tech.

. Developing CO2 electrolysers with an improved lifetime by identifying a mechanistic route to inhibiting carbon build-up in ceria-based electrodes (Nat. Energ. 2019, 4, 846).

Further details can be found below and in the CCEM group website: www.ccem-group.com

Projects

  • Title
    • Effect of Concentration on the Binding Modes of Chiral Ligands on Core/Shell Capped Quantum Dots
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2019
  • Date To
    • 2020
  • Title
    • DFT Study of Preferential CO Oxidation (CO-PROX) Reaction over Copper Oxide/Cerium Oxide Catalysts
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2018
  • Date To
    • 2019
  • Title
    • Modelling of Surface Coverage Effects in Prussian Blue-type Electrocatalysts
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2018
  • Date To
    • 2019
  • Title
    • Electrochemical Hydrogenation of Organic Molecules with Earth-Abundant 2-Dimensional Materials
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2018
  • Date To
    • 2019
  • Title
    • Discovery of Novel Cobalt-Substituted Polyoxometalates for Electrochemical Water Splitting
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2017
  • Date To
    • 2018
  • Title
    • High-Throughput Screening of Molecular OER Catalysts
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2018
  • Date To
    • 2019
  • Title
    • Electronic and Steric Effects in the Hydrosilylation of Alkenes with a Co(I) Complex
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2017
  • Date To
    • 2018
  • Title
    • Mimicking Class Ib Dimanganese Ribonucleotide Reductase: A Dinuclear Manganese Complex and its Interaction with Superoxide
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2017
  • Date To
    • 2018
  • Title
    • Modelling of Catalytic Processes for Energy Storage and Conversion
  • Funding Agency
    • Trinity Centre for High Performance Computing (TCHPC)
  • Date From
    • 2016
  • Date To
    • -
  • Title
    • A DFT Study on the Mechanism of Transmetalation Reactions Involving Rh(I)/Ir(I) and Au(I) Metal Complexes
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2016
  • Date To
    • 2017
  • Title
    • A DFT Study on the Mechanism of Catalytic Hydroboration of Alkenes and Nitriles Employing the [Co(DIPPCCC)(N2)] Metal Complex
  • Funding Agency
    • irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2017
  • Date To
    • 2018
  • Title
    • Computational screening of oxygen evolution catalysts
  • Funding Agency
    • Trinity Centre for High Performance Computing (TCHPC)
  • Date From
    • 2016
  • Title
    • Accelerated Discovery of Molecular Oxygen Evolving Catalysts for Energy Conversion and Storage Technologies based on Water Splitting
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2019
  • Date To
    • 2021
  • Title
    • Design of earth-abundant catalysts for parahydrogen induced hyperpolarization. Improving the sensitivity of NMR and MRI techniques
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Date From
    • 2021
  • Date To
    • 2023
  • Title
    • High-throughput screening of high-entropy alloys for electrochemical cyanide reduction towards sustainable ammonia production
  • Funding Agency
    • Irish Centre for High-End Computing (ICHEC)
  • Title
    • Mechanistic Analysis of Iridium(III) Catalyzed Direct C-H Arylation of (Hetero)arenes: A DFT study
  • Funding Agency
    • Agency for Management of University and Research Grants of Catalonia (AGAUR)
  • Date From
    • 2009
  • Date To
    • 2009
  • Title
    • A theoretical study on Pd-catalyzed cross-coupling reactions
  • Funding Agency
    • Universitat Autònoma de Barcelona (UAB)
  • Date From
    • 2007
  • Date To
    • 2011
  • Title
    • Rational Design of High-Performance Catalysts for Sustainable Energy Conversion and Storage
  • Funding Agency
    • Agency for Management of University and Research Grants of Catalonia (AGAUR)
  • Date From
    • 2014
  • Date To
    • 2016
  • Title
    • Electronic and Steric Effects in the Hydrosilylation of Alkenes Catalysed by a Co(I) Complex
  • Funding Agency
    • Association for the Exchange of Students for Technical Experience (IAESTE)
  • Date From
    • 2017
  • Date To
    • 2017
  • Title
    • Unconventional Transmetalations and their Implication in Synthesis and Catalytic Processes
  • Funding Agency
    • Spanish Government
  • Date From
    • 2017
  • Date To
    • 2017
  • Title
    • Copper Oxide Catalysts Supported on Manganese Oxides for CO Preferential Oxidation in H2-Rich Streams
  • Funding Agency
    • Spanish Government
  • Date From
    • 2018
  • Date To
    • 2018
  • Title
    • Establishing Linear Scaling Relations for the C-C and C-N Bond Formation Catalysed by Transition Metal Complexes
  • Funding Agency
    • Spanish Government
  • Date From
    • 2018
  • Date To
    • 2018
  • Title
    • Nano-Electrocatalysts for the Sustainable Production of Ammonia and Chemical Feedstocks
  • Funding Agency
    • Entreprise Ireland
  • Date From
    • 2018
  • Date To
    • 2019
  • Title
    • Mechanistic Insight into the Nitrogen to Ammonia Reduction Catalysed by Earth Abundant Transition Metal Complexes
  • Funding Agency
    • The Naughton Foundation
  • Date From
    • 2019
  • Date To
    • 2019
  • Title
    • Accelerated rational design of nano-electrocatalysts for the sustainable production of ammonia
  • Funding Agency
    • Entreprise Ireland
  • Date From
    • 2020
  • Date To
    • 2021
  • Title
    • Computational Catalysis & Energy Materials
  • Funding Agency
    • School of Chemistry
  • Date From
    • 2016
  • Date To
    • 2021
  • Title
    • Rational Design of Cost-Effective Electrocatalysts for Renewable Energy
  • Funding Agency
    • Trinity College Dublin
  • Date From
    • 2017
  • Date To
    • 2021
  • Title
    • HYPE-EWOC: Hybrid Polyoxometalate Electrodes for Efficient Water Oxidation Catalysis
  • Funding Agency
    • European Commission and AMBER Research Centre
  • Date From
    • 2018
  • Date To
    • 2020
  • Title
    • Rational Design of Nickel-Supported Catalysts for the Selective CO2 Reduction to CH4
  • Funding Agency
    • Irish Research Council
  • Date From
    • Declined
  • Date To
    • -
  • Title
    • CO2MET: Rational Design of Functional Catalysts for CO2 Methanation
  • Funding Agency
    • European Commission and AMBER Research Centre
  • Title
    • Accelerated Discovery of Hybrid Materials for Water Splitting Technologies
  • Funding Agency
    • Irish Research Council
  • Date From
    • 2019
  • Date To
    • 2022
  • Title
    • High-Throughput Screening of Hybrid Materials for Sustainable Energy Applications
  • Funding Agency
    • Trinity College Dublin
  • Date From
    • 2018
  • Date To
    • 2022
  • Title
    • Accelerated rational design of earth-abundant catalysts for the hyperpolarization with para-hydrogen. Solving the sensitivity problem of NMR and MRI techniques
  • Funding Agency
    • Irish Research Council
  • Date From
    • 2020
  • Date To
    • 2022
  • Title
    • Computational Rational Design of (Photo)(Electro)Catalysts for Energy Storage and Conversion
  • Funding Agency
    • AMBER Research Centre
  • Date From
    • 2020
  • Date To
    • 2024
  • Title
    • Computational Rational Design of (Photo)(Electro)Catalysts for Energy Storage and Conversion
  • Funding Agency
    • Science Foundation Ireland
  • Date From
    • 2020
  • Date To
    • 2024
  • Title
    • Accelerated Inverse Catalyst Design of 2D-Materials as Electrocatalysts for Energy Storage and Conversion
  • Funding Agency
    • Entreprise Ireland
  • Date From
    • 2021
  • Date To
    • 2022
  • Title
    • Computationally Driven Design of Precious Metal-free Bimetallic Catalysts for C-C Coupling Reactions
  • Funding Agency
    • Irish Research Council
  • Date From
    • 2021
  • Date To
    • 2025
  • Title
    • Accelerated rational design of cost-effective hybrid materials for water splitting using machine learning
  • Funding Agency
    • Science Foundation Ireland
  • Date From
    • 2021
  • Date To
    • 2025
  • Title
    • Computational Study of oxyanion reduction reactions to non-polluting species. Mechanistic investigation towards the design of more efficient catalysts
  • Funding Agency
    • European Union and Spanish Government
  • Date From
    • 2022
  • Date To
    • 2025
  • Title
    • 2DISCOVER: Inverse design of 2D electrocatalysts for the sustainable production of chemical feedstocks
  • Funding Agency
    • Irish Research Council
  • Title
    • Nano2H2: Nano-electrocatalysts for sustainable hydrogen production from bio-resources
  • Funding Agency
    • Science Foundation Ireland
  • Title
    • HyLEaP: Low-cost Hydrogen through highly Efficient Photoelectrolysis
  • Funding Agency
    • European Commission
  • Title
    • Fundamental understanding of functional metal-supported oxide catalysts for the CO2 methanation reaction
  • Funding Agency
    • Partnership for Advanced Computing in Europe (PRACE)
  • Title
    • ECOMATES: Electrochemical conversion of CO2 into added value products via highly selective bimetallic MATerials and innovative process dESign
  • Funding Agency
    • European Commission

Keywords

Advanced Materials; Applied thermodynamics and energy; Artificial Intelligence; Catalysis/Kinetics; DENSITY-FUNCTIONAL THEORY; ELECTROCATALYSIS; Electrochemical energy conversion; Energy and Climate Change; Energy Chemical Sciences; Energy Materials Sciences; Energy Physical Sciences; Energy Storage Systems; ENERGY-LEVELS; fuel cells; heterogeneous catalysis; Homogeneous catalysis; MACHINE LEARNING; Quantum Chemistry; Reaction Mechanisms; Renewable energy; Renewable Energy Sources; SOLAR ENERGY

Recognition

Representations

External Reviewer for the CompSci MSCA Doctoral Program, University of Oslo, Norway 2021

Reviewer Editor of the international peer-reviewed journal Frontiers in Chemistry 2021

Invited Expert to the 'Hydrogen Round Table', organized by the Embassy of the Federal Republic of Germany Dublin and the German-Irish Chamber of Industry and Commerce. This event featured experts in the field, multinational companies and German and Irish politicians. 2021

Early Career Editorial Board Member of the international peer-reviewed journal ChemCatChem 2020

Reviewer Editor of the international peer-reviewed journal Frontiers in Catalysis 2020

External Expert Reviewer for the European Research Council 2020

Reviewer of Junior and Senior Fellowships for the Research Foundation Flanders 2019

Member of the BOC Gases' Prize Committee 2019

Irish Council Representative at the European Federation of Catalysis Societies. 2018

School of Chemistry Representative in the FEMS Trinity Week Committee 2018

Faculty (STEM) Representative at a workshop on online learning organised by the College 2017

Discipline Representative at the Trinity Postgraduate Open Day 2017

Discipline Representative at the Trinity Undergraduate Open Day 2016

External Reviewer for the following international peer-reviewed journals: Nature Catalysis, Nature Energy, Nature Chemistry, Nature Communications, Chemical Science, Angewandte Chemie International Edition, ACS Catalysis, Journal of Catalysis, Catalysis Science & Technology, ChemCatChem, Journal of Physical Chemistry C, ChemPlusChem, Organometallics, etc. 2016

External Evaluator for the Irish Centre for High-End Computing (ICHEC) 2018

Guest Editor of the Special Issue "Nano-based Catalysts for Renewable Energy" published in the international peer-reviewed journal Materials from MDPI 2018

Reviewer of the International Postgraduate COFUND Fellowships Martí i Franquès, Spain. 2017

Internal Panel Member for an ERC Consolidator Grant application from the School of Physics 2017

Poster Judge at the Inorganic Ireland Symposium 2017

Awards and Honours

The Research Ally Prize by the Irish Research Council. 2021

Roger Parsons Medal Award by the Royal Society of Chemistry Electrochemistry Group. 2021

Best Young Scientist Award by the Organometallic Chemistry Division of the Spanish Royal Society of Chemistry 2020

Best PhD Thesis Award (among all PhD thesis defended in 2012) from the Department of Chemistry of the Universitat Autònoma de Barcelona. 2015

Beatriu de Pinós postdoctoral fellowship (only 4 awards in the Science panel) from the Agency for Management of University and Research Grants of Catalonia (AGAUR, 2013 BP-A 00464). 2014

Springer Theses award (only 131 PhD theses awarded and published worldwide). 2013

Short Presentation Award at the IV School on Organometallic Chemistry Marcial Moreno Mañas. 2011

Best Poster Award at the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC). 2011

Travel scholarship from the AGAUR agency (2009-BE-100326) for a short research stay in the group of Prof. Tom K. Woo at the University of Ottawa. 2009

Sant Jordi Award for the best research monograph, Catalan Chemical Society 2009

PhD Scholarship from the Universitat Autònoma de Barcelona (PIF-403-02-1/07). 2007

Top 1% Reviewer for the international peer-reviewed ChemCatChem journal 2019

Memberships

Member of the Catalan Chemical Society (SCQ) 2022 – Present

Member of the American Chemical Society (ACS) 2019 – Present

Member of the Royal Society of Chemistry (RSC) 2018 – Present

Member of the Spanish Computational Chemistry Group (GEQC) of the RSEQ 2018 – Present

Member of the Spanish Electrochemistry Group (ELE) of the RSEQ 2018 – Present

Member of the COST Action CM1305: Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBIO) 2016 – 2018

Member of the American Institute of Chemical Engineers (AIChE) 2015 – Present

Member of the Spanish Royal Society of Chemistry (RSEQ) 2010 – Present

Member of the Spanish Organometallic Chemistry Group (GEQO) of the RSEQ 2010 – Present