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Dr. Max Garcia Melchor

Ussher Assistant Professor (Chemistry)
LLOYD INSTITUTE


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 I conducted postdoctoral research which 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 carry out 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. Since 2019, I am also one of the youngest funded Principle Investigators in the second phase of AMBER Research Centre funded by Science Foundation Ireland.

Current research in my group adopts advanced interdisciplinary approaches to force a paradigm shift in (electro)catalysis research, away from conventional catalyst design strategies. In particular, it strives to use state-of-the-art computational methods to understand the interface and synergy between homogeneous and heterogeneous catalysis to ultimately impel the rational design of more efficient and cost-effective (electro)catalysts for the development of energy storage and conversion technologies. Some of the most active research areas in my group include the modelling of homogeneous, heterogeneous, and hybrid catalytic systems for artificial photosynthesis, O2 electroreduction, and CO2 conversion. To accelerate catalyst discovery for these applications, my group takes inspiration from biological systems and applies artificial intelligence to trawl chemical space at speed. My research group's philosophy is to prioritize quality over quantity, which is reflected in the publication of articles in the top journals such as Science, Nature Energy, Nature Communications, and Small.

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 more than 40 publications in top journals such as Science (1), Nature Communications (3), Nature Energy (2), Angewandte Chemie International Edition (3), and the Journal of American Chemical Society (2), of which 28 as corresponding or first theory author and 31 without my PhD advisors. These publications include 1 book and 2 book chapters published by Springer and Elsevier. To date, my publications have received a total of 2,538 citations (675 in 2019) leading to a rapidly increasing h-index of 21 (source: Google Scholar). Some of my articles have also been featured by Thomson Reuters as 'Hot Papers' for being top 0.1% of their academic fields and in various journal front covers. Since 2010, I am also a member and representative of several academic and scientific societies, as detailed below.

  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
 Accelerated Discovery of Hybrid Materials for Energy Conversion and Storage Technologies based on Water Splitting
 Advanced Materials and BioEngineering Research (AMBER 2) Centre
2 Methanation" data-placement="right" data-content="European Commission and AMBER Research Centre - (Sept. 2019 - Sept. 2021)">  "CO2MET": Rational Design of Functional Catalysts for CO2 Methanation
 Accelerated Discovery of Hybrid Materials for Water Splitting Technologies
 Accelerated Discovery of Molecular Oxygen Evolving Catalysts for Energy Conversion and Storage Technologies based on Water Splitting

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Details Date
External reviewer for numerous international scientific journals with high-impact factor. See details in the Service to Discipline section. 2016
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
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 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
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, PUBLISHED  TARA - Full Text  DOI  URL
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, 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 Ib Mn2 Ribonucleotide Reductase: A Mn(II)2 Complex and its Reaction with Superoxide, Angewandte Chemie - International Edition, 130, 2018, p930 - 934, 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
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, PUBLISHED  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, PUBLISHED  TARA - Full Text  DOI  URL
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, PUBLISHED  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, PUBLISHED  TARA - Full Text  DOI  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, PUBLISHED  TARA - Full Text  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, PUBLISHED  TARA - Full Text  DOI  URL
  

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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

  

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Award Date
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

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