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

Experimental and Computational Study of Dopamine as an Electrochemical Probe of the Surface Nanostructure of Graphitized N-Doped Carbon

Behan, J. A.; Hoque, Md. K.; Stamatin, S.; Perova, T.; Vilella, L.; García-Melchor, M.; Colavita, P. E. J. Phys. Chem. C, 2018, 122, 20763–20773.

Check out our latest collaboration with the experimental group of Prof. Colavita (Chemistry, TCD) published in J. Phys. Chem. C !

Our latest collaboration with the experimental group of Prof. Colavita (Chemistry, TCD) published in J. Phys. Chem. C !

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 SUNCAT Center is now available in ACS Applied Energy Materials!

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

Our Invited 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.

Our Review Article on Modelling of OER catalysts is now available in Current Opinion in Electrochemistry!

The CCEM Group is actively involved in the development of the new international taught 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

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

1 week ago

And this is right now. Michael seems to be very busy presenting his poster! 😄💪🏻...

1 week ago

Met up with and inoughborough Uni last night. These guys giving posters and oral presentation at Catalysis meeting today. Would have loved to attend!


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