Insight into the adsorption and dissociation of CH4 on Pt(h k l) surfaces: A theoretical study

Abstract

A density functional theory slab calculations of CH4 dissociation on Pt(hkl) surfaces have been systematically presented. On the basis of the energetic analysis, the favorable adsorption sites and stable configurations of CHx(x=0–4) and H species on Pt(111), Pt(110) and Pt(100) surfaces are first obtained, respectively. Afterwards, the most stable configurations of coadsorbed CHx/H(x=0–3) are located. Further, the kinetic and thermodynamical results of CH4 dissociation on Pt(hkl) surface suggest that CH is the most abundant CHx species. Our results mean that Pt catalyst can resist the carbon deposition in the CH4 dissociation, which can give a microscopic reason that why Pt catalyst can lead to lower carbon deposition and show a high activity in the reaction related to CH4.