Regresar

A DF-vdW study of the CH4 adsorption on different Ni surfaces

Abstract:

A systematic density functional (DF) theory based study of methane (CH <inf>4</inf>) adsorption on the three lowest-index Miller Ni surfaces plus two stepped Ni surfaces is presented. A standard GGA type functional (PBE) has been used to compute the total energy and the van der Waals (vdW) contribution included to properly described the weak molecular interaction of CH<inf>4</inf> with the Ni metal surfaces. The surfaces are represented by a periodic supercell approach and several sites and molecular orientations have been explored with one, two and three H atoms pointing towards the surface. Although all adsorption energy values are small, taking into account dispersion terms allows one to distinguish the effect of the surface structure on methane adsorption. © 2014 Elsevier B.V. All rights reserved.