CH4 dissociation on Ni surfaces: Density functional theory study

CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to CHxδ- anions after chemisorption. The site preference of CHx (x = 0-3) species on Ni(1 1 1), Ni(1 0 0) and Ni(1 1 0) was located on the basis of the computed chemisorption energies. Ni(1 0 0) is the most preferred surface for CH4 dissociation, compared to Ni(1 1 0) and the widely investigated Ni(1 1 1).