Led by
Prof. Max García-Melchor

Led by Assist. Prof. Max García-Melchor

Welcome to our website!

Welcome to the Computational Catalysis and Energy Materials Website!

Our latest collaboration with the SUNCAT Center is now available in ACS Applied Energy Materials!

Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes

Higgins, D.; Wette, M.; Gibbons, B. M.; Siahrostami, S.; Hahn, C.; Escudero-Escribano, M.; García-Melchor, M.; Ulissi, Z.; Davis, R. C.; Mehta, A.; Clemens, B. M.; Nørskov, J. K.; Jaramillo, T. F. ACS Appl. Energy Mater. 2018, 1, 1990–1999.

Our latest collaboration with the group of
Prof. Espinet published in ChemComm!

Hidden Aryl-Exchange Processes in Stable 16e RhIII [RhCp*Ar2] Complexes, and their Unexpected Transmetalation Mechanism

Peñas-Defrutos, M. N.; Bartolomé, C.; García-Melchor, M.; Espinet, P. Chem. Commun. 2018, 54, 984–987.

Our Review Article is now available in Current Opinion in Electrochemistry!

Computational Modelling of Water Oxidation Catalysts

Soriano-López, J. ; Schmitt, W.; García-Melchor, M. Curr. Opin. Electrochem. 2018, 7, 22–30.

The CCEM Group is actively involved in the development of the new international taught Masters in Energy Science offered at​ Trinity College Dublin in 2018.

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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

16th April 2018

Welcome to CCEM Group, Romain!

General, Group Members

Today we welcome to our group Romain Barda-Chatain, a 2nd year student from the Université Toulouse-III-Paul-Sabatier. He has joined the group for a 3-month Erasmus internship and he will be working on applying DFT methods to rationally...


Twitter Feed

2 days ago

Yesterday at the ‘s Christmas party I saw my mentor and realised that besides learning lots of great things from him, I may have unintentionally got some fashion tips as well! 😅

4 days ago

Great night today at the CCEM Group Christmas dinner!!🎄 So many funny stories and anecdotes!! 🤣...


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 2018