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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...
Reaction pathways of CO 2 reforming of CH 4 on Ni(111) were investigated by using density functional theory calculation. The computed kinetic parameters agree with the available experimental data, and a new and simplified mechanism was proposed on the basis of computed energy barriers. The first step is CO 2 dissociation into surface CO and O (CO 2 →CO+O) and CH ...
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