Reactivity of surface OH in CH4 reforming reactions on Ni(111): A density functional theory calculation

Abstract: 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. [Copyright &y& Elsevier]