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

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!

Discerning Activity and Inactivity in Earth‐Abundant Molecular Water Oxidation Catalysts

Michael John Craig, Max García-Melchor, ChemCatChem, 2020.

Check out our latest work published in ChemCatChem!

Our latest work has been published in ChemCatChem!

Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex

Joseph W. Nugent, Max García-Melchor*, and Alison R. Fout*, 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!

Max has been awarded the Best Young Scientist Award by the Organometallic Chemistry Group of The Spanish Royal Society of Chemistry!
Congratulations to Max for being awarded
the Best Young Scientist Award by the
Organometallic Chemistry Group of the
Spanish Royal Society of Chemistry!

Our group has been awarded the DECI-16-PRACE project with 5 million CPU hours!

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 month ago

Here's a photo from yesterday of our last group meeting of 2020! It's been a very complicated year but everything becomes easier with these excellent scientists and even better people!!😍☺️


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