CO methanation on Ni(1 1 1) and modified Ni3Al(1 1 1) surfaces: A first-principle study

The adsorption energies of intermediates in CO methanation on the modified Ni3Al(1 1 1) surface and the Ni(1 1 1) surface are calculated using density functional theory. A microkinetic analysis based on the calculated adsorption energies is performed to explain the different kinetics of CO methanation catalyzed by Ni3Al and Ni powders. The electronic structures of different atoms on the modified Ni3Al surface are also presented, and correlate well with the adsorption energies and geometries.