Led by:

Led by:

Welcome to our website!

Welcome to the Computational Catalysis and Energy Materials Website!

Prof. Max García-Melchor

Assist. Prof. Max García-Melchor

Welcome to the CCEM group!
Led by:
Assist. Prof.
Max García-Melchor

Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction

Craig, M. J.; Barda-Chatain, R.; García-Melchor, M. J. Catal., 2021, 393, 202.

Check out our latest paper published in Journal of Catalysis!

Check out our latest paper published in Journal of Catalysis!

Faster hydrogen production in alkaline media

Faster hydrogen production in alkaline media

Craig, M. J.; García-Melchor, M. Nat. Catal. 2020, 3, 967.

Check out our latest paper published in Nature Catalysis!

Check out our latest paper published in Nature Catalysis!

Insights into the oxygen vacancy filling mechanism in CuO/CeO2 catalysts: A key step toward high selectivity in preferential CO oxidation

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-López, A. ACS Catalysis, 2020, 10, 6532.

Check out our latest collaboration published in ACS Catalysis!

Our latest collaboration with Prof. Agustín Bueno-López has been published in ACS Catalysis!

Cobalt-catalyzed ammonia borane dehydrogenation: Mechanistic insight and isolation of a cobalt hydride-amidoborane complex

Nugent, J. W.; García-Melchor, M.; Fout, A. R. Organometallics, 2020, 39, 2917.

Our latest collaboration with the group of Prof. Alison Fout, published in Organometallics!

Check out our latest collaboration with the group of Prof. Alison Fout, published in Organometallics!

We are actively involved in the M.Sc. in Energy Science offered at​ Trinity College Dublin.

The CCEM Group is actively involved in the international taught M.Sc. in Energy Science offered at​ Trinity College Dublin.

We are actively involved in the international M.Sc. in Energy Science offered at​ Trinity College Dublin.

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Research Overview


Electrocatalysts for Sustainable Energy

One of the main driving forces in our group is the urgent need of finding low-cost materials to fill the gap between energy supply and demand with clean, reliable, and inexpensive energy. To achieve this major challenge in a reasonable amount of time, we employ advanced computational methods to understand electrocatalytic reactions for energy storage and conversion at the atomic scale. With this knowledge we then try to improve the catalytic performance of the electrode materials.

2D-Materials for Catalysis

Another highly active area of research in our group is that devoted to the modelling of 2D-materials as potential cost-effective catalysts for various industrial processes. Some of these reactions can be conducted both under thermal or electrochemical conditions. In these cases, we explore both options to predict which one provides the best catalytic activity and selectivity (if applicable), as well as the optimal experimental conditions.

Metal Oxides Catalysis

Transition metal oxides (TMOs) have been shown to effectively promote a wide variety of catalytic reactions, and hence, they are at the very heart of our research agenda. In addition to our investigations on TMOs as potential electrocatalysts for sustainable energy, our group is very interested in the modelling of chemical reactions catalysed by TMOs under thermal conditions. Again, our research in this area aims to provide a unique atomic description of these complex processes to eventually design TMOs materials with an enhanced performance.

Homogeneous Catalysis

One of the things that make our group unique is the fact that we have the expertise and know-how of modelling reactions catalysed by both solid surfaces and transition metal complexes. For the latter, we have considerable experience in the elucidation of reaction mechanisms and the theoretical description of the electronic structure of key reaction intermediates and transition states in industry-relevant processes.

Latest News

30th September 2020

Anna joins the CCEM Group!

General, Group Members

The CCEM group has grown so quickly since 2017 when Eric joined. He was followed a year later by Michael, and then by Arantxa and Kevin in 2019. This September, we are delighted to announce and welcome Anna Ciotti as a new PhD student! A...

29th September 2019

We have a new Postdoc at CCEM!

General, Group Members

Last year, we had the privilege of hosting Arantxa, an amazing visiting PhD student for 6 months. She did an incredible job at the CCEM Group, and her personality and hard work did not went unnoticed. Because of this, we are immensely ha...


Twitter Feed

1 day ago

We are thrilled to see our joint experimental and theoretical paper on light-driven CO2RR on ligand-modified ZnSe QDs published in ! Many congrats to all coauthors, especially Constantin and our own !

2 weeks ago

Our paper on cooperative NaFe-promoted ferration of fluoroarenes in collaboration with is now available ! One step closer to understand this exciting chemistry with bimetallic systems! Congrats again to all coau...

2 weeks ago

RT : Prof. Stephen Dooley passes the baton this week to Prof. Max Garcia-Melchor as Course Director for the MSc in Energy Science - from one outstanding Energy Scientist to another!

3 weeks ago

What an amazing week! Super cool results from that hopefully will be out very soon, great discussions with experimental collaborators, building exciting partnerships for , team building event, etc. Now ...


External Links




Contact Us



Address: Lloyd Institute
Trinity College Dublin
College Green
Dublin 2, Ireland
Phone: (+353) 01 896 8485
E-mail: garciamm@tcd.ie
: @CCEM_Group

© CCEM 2019