The dehydrogenation of CH4 on Rh(1Â 1Â 1), Rh(1Â 1Â 0) and Rh(1Â 0Â 0) surfaces: A density functional theory study

► CH and CH2 is the most abundant species for CH4 dissociation on Rh catalyst. ► Rh catalyst can resist the carbon deposition in the CH4 dehydrogenation. ► CH4 dehydrogenation on Rh(1 0 0) surface is the most preferable pathway.