Dr. Max Garcia Melchor

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.

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:

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