Reactivity of surface OH in CH 4 reforming reactions on Ni(1 1 1): A density functional theory calculation

Abstract

The reactivity of surface OH in CH 4 reforming reactions was investigated by using density functional theory calculation. The key reaction pathway from CH 4 into syngas by surface OH follows CH 4 → CH → CHOH → CHO → CO, which is similar with the pathway induced by surface O in CO 2 reforming of CH 4 (CH 4 → CH → CHO → CO). Surface OH decreases the possibility of CH dehydrogenation into surface carbon. Compared to surface O and OH, surface H can eliminate surface carbon deposition more efficiently.