Assessing the usefulness of transition metal carbides for hydrogenation reactions

Abstract

Transition Metal Carbides (TMCs) are proposed to replace scarce and expensive late Transition Metals (TMs) as heterogeneous catalysts, often implying hydrogenation reactions or steps. Present density functional theory based calculations support using group IV TMCs and 𝜹-MoC as viable alternative catalysts to TMs for so, given the moderate exoergicity and affordable reaction step energy barriers.