CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation

CO2 reforming of CH4 on Ni(111) was investigated by using density functional theory. On the basis of thermodynamic analyses, the first step is CH4 sequential dissociation into surface CH (CH4 f CH3 f CH2 f CH) and hydrogen, and CO2 dissociation into surface CO and O (CO2 f CO + O). The second step is CH oxygenation into CHO (CH + O f CHO), which is more favored than dissociation into C and h…