CH4 dissociation on Co(0001): A density functional theory study

Abstract

CH₄ dissociation on Co(0001) surfaces is an important step, which has been investigated at the level of density functional theory. It is found that CH₄ is unfavorable to adsorb on Co(0001), while CH₄ favores to dissociate to CH₃, CH₂ and CH on Co(0001) surface by sequential dehydrogenation. In the whole process of CH₄ dehydrogenation, CH₄ dissociate to CH₃ and H is the rate-determining step. The calculated results show that CH₂ and CH exist mainly on Co(0001) surface, while the dehydrogenation of CH into C and H is difficult.