García-Melchor Lab

The Computational Catalysis and Energy Materials (CCEM) group is a research team led by Prof. Max García-Melchor. It uses advanced computational methods to investigate catalysis and energy materials, aiming to explain chemical processes at the atomic scale and guide the development of more effective catalysts.

A central focus is electrocatalysis for sustainable energy, including materials and reactions relevant to energy storage and conversion. The group also models two-dimensional materials as potentially cost-effective catalysts, comparing thermal and electrochemical routes to assess activity, selectivity and operating conditions. Its research covers transition-metal oxides and alloys, examining their roles in both electrochemical and heat-driven catalysis, as well as homogeneous catalysis involving transition-metal complexes.

For these molecular systems, the team studies reaction mechanisms, electronic structures, intermediates and transition states in processes relevant to industry. The group shares its work through peer-reviewed publications and collaborates with research teams on topics including electrochemical hydrogenation, carbon dioxide reduction and strategies for green hydrogen production. Its website features research areas, publications, group members, facilities, collaborations, outreach and open positions