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  7. John Wang. Dissociating water into H 2 and O 2 is a two-reaction process that requires a large amount of energy, specifically the formation of the latter. Thus, we need chemical substances i. While at present there are some materials that can catalyse this reaction efficiently, they are made of very rare elements like platinum or iridium, which prevents their global commercialization.

    Electrocatalysis: Computational, Experimental, and Industrial Aspects | Taylor & Francis Group

    Hence, it is essential to find alternative catalysts based on Earth-abundant elements if we want this technology to compete with fossil fuels and meet the global energy demand. One of the main research aims of the CCEM Group is to use supercomputers to speed up the discovery of highly active, stable, and selective catalysts based on Earth-abundant elements to be integrated into commercial energy conversion devices to supply clean, reliable and inexpensive energy to the world.

    Some of the electrochemical reactions that we are most interested in include the hydrogen and oxygen evolution reactions, as well as the reduction of N 2 and CO 2 for the sustainable production of chemical fuels and feedstocks such as ammonia, methanol and formaldehyde.

    In the current search of new cost-effective catalysts, graphene is arguably one of the most attractive materials due to its intriguing physical, chemical, and mechanical properties. The discovery of graphene as single-atom-thick crystallites in by Andre Geim and Konstantin Novoselov led them to win the Nobel Prize in Physics and opened the era of the so-called 2D-materials.

    Electrocatalysis: Computational, Experimental, and Industrial Aspects

    Since then, hundreds of other inorganic layered materials have been reported including the families of transition metal dichalcogenides e. MoS 2 , WS 2 , transition metal oxides e. Mo 3 , V 2 O 5 , transition metal trichalcogenides e. NbS 3 , and transition metal halides e. MgBr 2 , MoCl 2.