Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Craig, M., J.; Coulter, G.; Dolan, E.; Soriano-López, J.; Mates-Torres, E.; Schmitt, W.; García-Melchor, M. Nature Communications, 2019, 10, 4993.

Check out our latest work published in Nature Communications !

Our latest work on OER has been highlighted in the prestigious journal Nature Communications!

Effect of Chiral Ligand Concentration and Binding Mode on Chiroptical Activity of CdSe/ CdS Quantum Dots

Kuznetsova, V. A.; Mates-Torres, E.; Prochukhan, N.; Marcastel, M.; Purcell-Milton, F.; O’Brien, J.; Visheratina, A. K.; Martinez-Carmona, M.; Gromova, Y.; Garcia-Melchor, M.; Gun’ko, Y. ACS Nano, 2019.

Check out our latest work published in ACS Nano!

Our latest collaboration with the group of Prof. Yurii Gun'Ko has been published in ACS Nano!

Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal‐free N‐doped carbon electrocatalysts for the oxygen reduction reaction

Behan, J. A.; Mates-Torres, E.; Stamatin, S. N.; Domínguez, C.; Iannaci, A.; Fleischer, K.; Hoque, Md. K.; Perova, T. S.; García-Melchor, M.; Colavita, P. E. Small, 2019, 1902081.

Our latest collaboration with the experimental group of Prof. Colavita (Chemistry, TCD) is just out in Small !

Our latest collaboration with the experimental group of Prof. Colavita (Chemistry, TCD) is just out in Small !

Our group has been awarded 4.5 million CPU hours on the Kay supercomputer in Galway as part of a Class A National Project!

We have a new PhD opening!
4-year PhD scholarship fully funded by the AMBER Centre
We have a new PhD opening!
Apply for a 4-year PhD scholarship fully funded by the AMBER Centre

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

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 week ago

🤔Do you want to know more about🧐How can we move towards a sustainable European industry & mitigate climate change? Here Research needs report presenting a scientific roadmap towards sustainable production of fuels ...

1 week ago

More good news from our group! Our collaborative project with Prof. Gun'ko's group on the effect of chiral ligand concentration and binding mode on chiroptical activity of core-shell QDs is now available online...

1 week ago

Looking for at least one postdoc in computational chemistry, machine learning, materials discovery, parallel computing etc. Please retweet/forward and ask interested students to email me directly!

1 week ago

This great achievement could not have been possible without the brilliant students in my CCEM team, based in the School of Chemistry of . Thanks to all of you for your great work! I am sure together we will keep doin...


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