The oxygen evolution and reduction reactions (OER and ORR) play crucial roles in the development of future energy conversion devices such as proton-exchange membrane fuel cells (PEMFC), metal-air batteries, and electrolyzers. Owing to the scarcity of current state-of-the-art Pt- and Ir-based catalysts, transition metal nitrides (TMN) and their derivatives have gained overwhelming interests as efficient and cost-effective electrocatalysts for ORR and OER. Despite the extensive experimental reports, the nature of the active surface of these materials still remains elusive, posing a serious challenge for systematic development of TMN based catalysts. Here, we employ the density functional theory (DFT) calculations to shed light on the long puzzling area of oxygen electrocatalysis over TMNs. This work demonstrates the possible catalytically active surfaces of the nitrides under electrochemical conditions, and offers guidelines for tailoring transition metal nitrides properties for future generation of energy conversion devices.

Transition metal nitrides for oxygen electrocatalysis

255th National Meeting (2018)

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