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Max Garcia Melchor
Ussher Assistant Professor, Chemistry

Biography

I received my BSc in Chemistry and MSc in Theoretical Chemistry from the Universitat Autònoma de Barcelona. My 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 my PhD in Chemistry in 2012, I joined the group of Prof. Nuria López at the Institute of Chemical Research of Catalonia (ICIQ), where he conducted a postdoctoral research that allowed me to underpin the mechanisms and factors that govern several catalytic processes on metal oxides surfaces.

In 2014, I was the recipient of one of the prestigious Beatriu de Pinós Postdoctoral Fellowships to conduct a second postdoctoral research in the group of Prof. Jens Nørskov at Stanford University. During this period, my 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 2016, I took up an Ussher Assistant Professorship in Chemical Energy Systems and I established the Computational Catalysis and Energy Materials (CCEM) Group in the School of Chemistry. My research group at Trinity focuses on the use of state-of-the-art computational methods to describe homogeneous and heterogeneous catalytic reactions for energy-related applications and to rationally design more efficient materials for the development of renewable energy technologies. Since 2019, I am also one of the youngest funded Principle Investigators in the second phase of AMBER (Advanced Materials and BioEngineering Research) Centre funded by the Science Foundation Ireland.

Throughout my scientific career, I have received several national and international awards, including the Springer Theses Award and the Sant Jordi Award from the Catalan Chemical Society. I have co-authored a total of 40 publications in top journals such as Science (1), Nature Communications (2), and Nature Energy (2), Angewandte Chemie International Edition (3), and the Journal of American Chemical Society (2), of which 24 as corresponding or first theory author and 26 without my PhD advisors. Furthermore, I am the author of 1 book and 2 book chapters published by Springer and Elsevier. As of 21st May 2019, my publications have received a total of 1,938 citations (>1,850 after my PhD) leading to a rapidly increasing h index of 20. I am also a member and representative of several academic and scientific societies, as detailed below.

Publications and Further Research Outputs

Peer-Reviewed Publications

Peñas-Defrutos, M.; 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 TARA - Full Text URL DOI

Peñas-Defrutos, M.; 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 DOI TARA - Full Text URL

Magherusan, A. M.; Zhou, A.; Farquhar, E. R.; García-Melchor, M.; Twamley, B.; Que Jr, L.; McDonald, A. R. , Mimicking Class Ib Mn2 Ribonucleotide Reductase: A Mn(II)2 Complex and its Reaction with Superoxide, Angewandte Chemie - International Edition, 130, 2018, p930 - 934 Journal Article, 2018 DOI TARA - Full Text URL

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 TARA - Full Text URL DOI

Chirranjeevi B J, Garcí­a-Melchor M, Lee S C, Shi Y, Shavorskiy A, Monti M, Guan Z, Sinclair R, Bluhm H, Vojvodic A, Chueh W C, Equilibrium Oxygen Storage Capacity of Ultrathin CeO(2-x) Depends Non-Monotonically on Large Biaxial Strain , Nature Communications, 8 , 2017, p15360 - Journal Article, 2017 TARA - Full Text DOI URL

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

Vilella-Arribas L, García-Melchor M, Balcells D, Lledós A, López J A, Sancho S, Villarroya B E, del Río M Pilar, Ciriano M A, 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 DOI URL

Latimer A A, Hassan A, 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 URL DOI

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

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, 2016, p16053- Journal Article, 2016 DOI TARA - Full Text URL

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 URL DOI TARA - Full Text

Zhang B, Zheng X, Voznyy O, Comin R, Bajdich M, García-Melchor M, Han L, Xu J, Liu M, Zheng L, De Arquer F P G, Dinh C T, Fan F, Yuan M, Yassitepe E, Chen N, Regier T, Liu P, Li Y, De Luna P, Janmohamed A, Xin H L, Yang H, Vojvodic A, Sargent E H, Homogeneously Dispersed Multimetal Oxygen-Evolving Catalysts, Science, 352, (6283), 2016, p333 - 337 Journal Article, 2016 TARA - Full Text DOI URL

García-Melchor M, Vilella L, López N, Vojvodic A, Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation, ChemCatChem, 8, (10), 2016, p1792 - 1798 Journal Article, 2016 URL TARA - Full Text DOI

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 DOI URL TARA - Full Text

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 DOI URL

Bellarosa L, Brozek C K, 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 URL DOI

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 DOI URL

Almora-Barrios N, Pogodin S, Bellarosa L, García-Melchor M, Revilla-López G, García-Ratés M, Vázquez-García A.B, Hernández-Ariznavarreta P, López N, Structure, Activity, and Deactivation Mechanisms in Double Metal Cyanide Catalysts for the Production of Polyols, ChemCatChem, 7, (6), 2015, p928 - 935 Journal Article, 2015 URL DOI

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 URL DOI

García-Melchor M, Bellarosa L, 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 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 URL TARA - Full Text DOI

Farra R, Garcí­a-Melchor M, Eichelbaum M, Hashagen M, Frandsen W, Allan J, Girgsdies F, 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, 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

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

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 URL DOI

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 DOI URL

García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Springer, 2013 Book, 2013 URL DOI

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

García-Melchor M, Pacheco M C, Nájera C, Lledós A, Ujaque G, Mechanistic Exploration of the Pd-Catalyzed Copper-Free Sonogashira Reaction, ACS Catalysis, 2, (1), 2012, p135 - 144 Journal Article, 2012 DOI URL

García-Melchor M, Gorelsky S I, Woo T K, Mechanistic Analysis of Iridium(III) Catalyzed Direct C-H Arylations: A DFT Study, Chemistry - A European Journal, 17, (49), 2011, p13847 - 13853 Journal Article, 2011 DOI URL

García-Melchor M, Fuentes B, Lledós A, Casares J A, Ujaque G, Espinet P, Cationic Intermediates in the Pd-Catalyzed Negishi Coupling. Kinetic and Density Functional Theory 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 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, [Max García-Melchor, Gregori Ujaque, Feliu Maseras, Agustí Lledós] Book Chapter, 2011 DOI URL

Fuentes B, García-Melchor M, Lledós A, Maseras F, Casares J A, Ujaque G, Espinet P, Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step, Chemistry - A European Journal, 16, (29), 2010, p8596 - 8599 Journal Article, 2010 URL DOI

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, 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

Laia Vilella-Arribas, Max García-Melchor, David Balcells, Agustí Lledós, José A. López, Sofía Sancho, B. Eva Villarroya, M. Pilar del Río, Miguel A. Ciriano, Cristina Tejel, Frontispiece: Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, Chemistry - A European Journal, 23, (22), 2017 Journal Article, 2017 TARA - Full Text

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 DOI URL

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 TARA - Full Text URL

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 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, 2019 Journal Article, 2019

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, 2019 Journal Article, 2019

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, 2019 Journal Article, 2019 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., Metallo-supramolecular Co(II) polygons for H2O oxidation, Angewandte Chemie International Edition, 2019 Journal Article, 2019

MDPI Materials, 11, (2018), 819 - 1004p, Garcia-Melchor, M.; Bajdich, M., [eds.] Journal, 2018

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 Poster, 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

García-Melchor, M., Invited Seminar, School of Chemical Engineering and Technology, Tianjin University, China, 2019 Invited Talk, 2019

García-Melchor, M., Invited Seminar, Institute of Functional Nano & Soft Materials, Soochow University, China, 2019 Invited Talk, 2019

Craig, M.; 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 DOI URL

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', ChemRXiv, 2019, - Digital research resource production, 2019 TARA - Full Text URL DOI

Garcia-Melchor, Max, 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

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 to understand, improve, and rationally design homogeneous and heterogeneous 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 Among many other contributions, my research has contributed to the elucidation of reaction mechanisms of complex catalytic processes in bimetallic catalysis, to pinpoint the active sites in water dissociation and oxidation on cobalt oxide nanoislands, and to untangling cooperative effects in N-doped carbon materials for the oxygen reduction reaction for fuel cell applications. Importantly, some of my theoretical studies have guided the design of some of the most active water oxidation electrocatalysts reported to date. The impact of my work has been recognised with several awards and has been featured in various international media, including the U.S. Department of Energy, Silicon Republic, Newswise, Science Daily, Phys.org, and Cemag.us. Most of our computational studies are conducted in close collaboration with leading experimental groups from worldwide research institutions to support our theoretical predictions. To summarise my research productivity, over the past 8 years I have been actively involved in more than 15 multidisciplinary research projects funded by several national and international agencies (e.g. EU H2020, ERC, U.S. Department of Energy, Spanish MEC/MICINN, SFI) across 7 countries and encompassing diverse fields, including molecular and surface (electro)catalysis. My research has been featured in different social media (see above) as well as a journal cover of ChemCatChem and as a frontispiece in Chem. Eur. J. Overall, I have co-authored a total of 40 publications in top journals such as Science, Nature Communications (2), Nature Energy (2), Angewandte Chemie International Edition (3), Journal of American Chemical Society (2), and ACS Catalysis (4), of which 24 as corresponding (or first theory author) and 26 without my PhD advisors. Additionally, I am the author of 1 book and 2 book chapters published by Springer and Elsevier. To date, my publications have received over 1950 citations, of which >1500 citations after my PhD. These publications have a rapidly increasing h-index = 20. Two of my papers published in Science and Nature Communications are in the top 0.1% of their academic fields (source: Thomson Reuters) and my median impact factor is 11.4, compared to 2.3 in the Chemistry field (source: InCites Journal Citations Reports, Clarivate Analytics). My track record in securing research funding has also been outstanding at my career stage, with over €800,000 and 5M CPU hours in high-performance supercomputing centres worldwide. Further details can be found below and in the CCEM group website: www.ccem-group.com

Projects

  • Title
    • Accelerated Discovery of Hybrid Materials for Energy Conversion and Storage Technologies based on Water Splitting
  • Funding Agency
    • Science Foundation Ireland
  • Title
    • Advanced Materials and BioEngineering Research (AMBER 2) Centre
  • Funding Agency
    • Science Foundation Ireland
  • Date From
    • 2020
  • Date To
    • 2024
  • Title
    • High-Throughput Screening of Molecular Water Splitting Catalysts
  • Funding Agency
    • Ireland Canada University Foundation (ICUF)
  • Date From
    • 2020
  • Date To
    • 2020
  • Title
    • "CO2MET": Rational Design of Functional Catalysts for CO2 Methanation
  • Funding Agency
    • European Commission and AMBER Research Centre
  • Date From
    • Sept. 2019
  • Date To
    • Sept. 2021
  • Title
    • Accelerated Discovery of Hybrid Materials for Water Splitting Technologies
  • Funding Agency
    • Irish Research Council
  • Date From
    • Sept. 2019
  • Date To
    • Sept. 2022
  • 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
    • High-Throughput Screening of Hybrid Materials for Sustainable Energy Applications
  • Funding Agency
    • Trinity College Dublin
  • Date From
    • Sept. 2018
  • Date To
    • Sept. 2022
  • Title
    • "HYPE-EWOC": Hybrid Polyoxometalate Electrodes for Efficient Water Oxidation Catalysis
  • Funding Agency
    • European Commission and AMBER Research Centre
  • Date From
    • Jun. 2018
  • Date To
    • Jun. 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
    • Rational Design of Cost-Effective Electrocatalysts for Renewable Energy
  • Funding Agency
    • Trinity College Dublin
  • Date From
    • Sept. 2017
  • Date To
    • Sept. 2021
  • Title
    • Mechanistic Insight into the Nitrogen to Ammonia Reduction Catalysed by Earth Abundant Transition Metal Complexes
  • Funding Agency
    • The Naughton Foundation
  • Date From
    • May 2019
  • Date To
    • Aug. 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
    • 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
    • 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
    • Nano-Electrocatalysts for the Sustainable Production of Ammonia and Chemical Feedstocks
  • Funding Agency
    • Entreprise Ireland
  • Date From
    • Jun. 2018
  • Date To
    • Aug. 2019
  • 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
    • May 2018
  • Date To
    • Aug. 2018
  • Title
    • Copper Oxide Catalysts Supported on Manganese Oxides for CO Preferential Oxidation in H2-Rich Streams
  • Funding Agency
    • Spanish Government
  • Date From
    • Jun. 2018
  • Date To
    • Dec. 2018
  • Title
    • Unconventional Transmetalations and their Implication in Synthesis and Catalytic Processes
  • Funding Agency
    • Spanish Government
  • Date From
    • Sept. 2017
  • Date To
    • Dec. 2017
  • 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
    • Jul. 2017
  • Date To
    • Sept. 2017
  • 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
    • 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
    • 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
    • Modelling of Catalytic Processes for Energy Storage and Conversion
  • Funding Agency
    • Trinity Centre for High Performance Computing (TCHPC)
  • Date From
    • 2016
  • Date To
    • -
  • Title
    • Modelling Reactivity in Homogenous Catalysis
  • Funding Agency
    • Trinity Centre for High Performance Computing (TCHPC)
  • Date From
    • 2016
  • Title
    • "CAT4OCM": From Fundamental Understanding to Catalyst Design for the Oxidative Coupling of Methane (OCM)
  • Funding Agency
    • Agency for Management of University and Research Grants of Catalonia (AGAUR)
  • Date From
    • 2014
  • Date To
    • 2016

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 numerous international scientific journals with high-impact factor. See details in the Service to Discipline section. 2019

External reviewer of several international postgraduate and postdoctoral fellowships. See details in the Service to Discipline section. 2019

Council Representative of the Irish Catalysis Society 2018

School of Chemistry Representative in the FEMS Trinity Week Committee 2018

FEMS 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 Open Day 2016

Awards and Honours

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). 2014-2016

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

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

PhD Scholarship from the Universitat Autònoma de Barcelona (PIF-403-02-1/07). 2007-2011

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

Memberships

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