Abstract
The activation barriers of elementary-like reactions pertaining to the oxidation and reforming of methane on Pt(111) and Pt(211) surfaces have been calculated using periodic density functional theory (DFT) calculations. We have investigated the adsorption of CHx(x=1–3)OH and CHx(x=1–3)O, all the O and OH-assisted dehydrogenation reactions of CHx(x=1–4), all the C–O bond coupling reactions forming C1 oxygenates, and their subsequent dehydrogenation. It has been found that (i) COH and CHO are the most stable C1 oxygenates on Pt(111) and Pt(211), repectively; (ii) In the presence of O on Pt(211), oxidative dehydrogenation of CH by O is more kinetically favorable than the pyrolytic CH dehydrogenation; (iii) CO can be generated by oxidation of C with a low reaction barrier on Pt(211); (iv) The reactions involving OH and the dehydrogenation of CHx(x=1–3)OH and CHx(x=1–3)O appear to be secondary reaction pathways on Pt. Based on the activation barriers, we conclude that the major reaction pathways on Pt(111) and...
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