A density functional theory study of CH4 dehydrogenation on Co(1Â 1Â 1)

The dehydrogenation of CH4 on the Co(1 1 1) surface is studied using density functional theory calculation (DFT). It is found that CH4 is favored to dissociate to CH3 and then transforms to CH2 and CH by sequential dehydrogenation, and CH4 activation into CH3 and H is the rate-determining step on the Co(1 1 1) surface. CH2 is quite unstable on Co(1 1 1) surface. CH dehydrogenation into C and H is difficult. CH3 and H prefer to adsorb on 3-fold hollow hcp and fcc sites, and CH2, CH and C prefer to adsorb on hcp sites.