Non-noble metal electrocatalysts for oxygen reduction reaction

Abstract

Transition metal nitrides were studied using the density functional theory (DFT) to determine its suitability as an electrocatalyst for oxygen reduction reaction (ORR). Due to their unique properties, such as high electrical conductivity and corrosion resistance, transition metal nitrides have been focused as a non-noble metal ORR electrocatalyst. Among them, we studied Transition metal nitrides with B1 structure because of their unique properties, such as exceptional hardness, high melting points and unique electronic structure. Using oxygen atom adsorption energy and formation energy of Transition metal nitrides as predictors of catalytic activity and stability, we performed computational screening of Transition metal nitrides. Among them, titanium nitride (TiN) was the most promising catalyst for ORR among our candidates. However, it has been known as a bad electrocatalyst in many studies. Here, we found out the main reason of its bad performance through oxygen dissociation study, and we proposed the strategy to improve TiN.