About the research

We have successfully explored the possibility of catalyzing the electrochemical N2 reduction (NRR) to NH3 on several transition metal nitrides, oxides, and sulfides using density functional theory calculations. These findings have inspired experimental groups around the world to investigate further the possibility of real-life applications of these materials. Interestingly, recent experimental investigations on our predicted candidates showed a strong agreement with our theoretical predictions. For example, NbO2 was tested as electrocatalyst in experiment for NRR at ambient conditions where 32% current efficiency towards NH3 was reported, which is currently the world record in the field. However, it is yet necessary to screen for new class of materials with the aim of exploring catalysts that are more active and selective towards NRR. In this proposal, we will investigate the possibility of using transition metal carbides (TMCs) and carbonitrides (TMCNs) as novel catalysts for NRR. They are known to be more stable materials to their metal’s counterparts. A Ph.D. and a M.Sc. student will be hired on this project and salary for the PI for the 2nd and 3rd year is requested. Together they will construct the model system, calculate the energetics of the intermediates along the reaction path, construct the free energy diagrams, and predict the overpotential needed for NRR. The stability of TMCs and TMCNs will be studied against decomposition and poisoning in electrochemical media.

See further details