CH4 dissociation on NiCo (1Â 1Â 1) surface: A first-principles study

► Build the model of NiCo (1 1 1) slab. ► Obtain the stable adsorption configuration of CHx (x = 0-4). ► Search transition states and calculate the reaction barriers in CH4 dissociation. ► Give the reasons to carbon form on NiCo (1 1 1). ► Dissociation of CHx prefers not to the top of Ni, but to the top of Co.