Skip to main content

Trinity College Dublin, The University of Dublin

Menu Search


Trinity College Dublin By using this website you consent to the use of cookies in accordance with the Trinity cookie policy. For more information on cookies see our cookie policy.

      
Profile Photo

Dr. Max Garcia Melchor

Associate Professor (Chemistry)
LLOYD INSTITUTE


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.

  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
 Effect of Concentration on the Binding Modes of Chiral Ligands on Core/Shell Capped Quantum Dots
 Modelling of Surface Coverage Effects in Prussian Blue-type Electrocatalysts
 DFT Study of Preferential CO Oxidation (CO-PROX) Reaction over Copper Oxide/Cerium Oxide Catalysts
 Electrochemical Hydrogenation of Organic Molecules with Earth-Abundant 2-Dimensional Materials
 Discovery of Novel Cobalt-Substituted Polyoxometalates for Electrochemical Water Splitting

Page 1 of 9
Details Date
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
Language Skill Reading Skill Writing Skill Speaking
Catalan Fluent Fluent Fluent
English Fluent Fluent Fluent
German Basic Basic Basic
Spanish Fluent Fluent Fluent
Details Date From Date To
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
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, PUBLISHED  TARA - Full Text  DOI  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, PUBLISHED  TARA - Full Text  DOI  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, PUBLISHED  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, PUBLISHED  TARA - Full Text  DOI  URL
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, PUBLISHED  TARA - Full Text  DOI  URL
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, PUBLISHED  TARA - Full Text  DOI  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, PUBLISHED  TARA - Full Text  DOI  URL
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, PUBLISHED  DOI  URL
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, PUBLISHED  TARA - Full Text  DOI  URL
García-Melchor, M. , A theoretical study on Pd-catalyzed cross-coupling reactions, Springer, 2013, Notes: [Springer Theses Award], Book, PUBLISHED  DOI  URL
  

Page 1 of 9
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, PRESENTED
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, PRESENTED
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, PRESENTED
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, PRESENTED
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, PRESENTED
García-Melchor, M. , Unexpected Reaction Pathways in Heterogeneous Catalysis, Invited Seminar, Universidad de Valladolid, Spain, July 22nd, 2014, Invited Talk, PRESENTED
García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Universitat Autònoma de Barcelona, 2012, Thesis, PUBLISHED
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, PRESENTED
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, PRESENTED
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, PRESENTED

  

Page 1 of 6
Award Date
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

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