Methane formation from the hydrogenation of carbon dioxide on Ni(110) surface – a density functional theoretical study

Abstract

The complete hydrogenation mechanisms of CO₂ are explored on Ni(110) surface catalyst using density functional theory. We have studied the possible hydrogenation mechanism to form product methane from the stable adsorption–co-adsorption intermediates of CO₂ and H₂ on Ni(110) surface. Our computations clearly elucidate that the mechanism for the formation of methyl, methoxy and methane moieties from carbon dioxide on the nickel catalyst. Moreover, our studies clearly show that the methane formation via hydroxyl carbonyl intermediate requires a lower energy barrier than via carbon monoxide and formate intermediates on the Ni(110) surface.