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

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.