Reactivity of surface OH in CH4 reforming reactions on Ni(1Â 1Â 1): A density functional theory calculation

The reactivity of surface OH in CH4 reforming reactions was investigated by using density functional theory calculation. The key reaction pathway from CH4 into syngas by surface OH follows CH4 → CH → CHOH → CHO → CO, which is similar with the pathway induced by surface O in CO2 reforming of CH4 (CH4 → 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.