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

A density functional theory slab calculations of CH4 dissociation on Pt(h k l) 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(1 1 1), Pt(1 1 0) and Pt(1 0 0) 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(h k l) 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.

Highlights► CH is the most abundant species for CH4 dissociation on Pt catalyst. ► CH dissociation on Pt is unfavorable both kinetically and thermodynamically. ► Pt catalyst can resist the carbon deposition in the CH4 dissociation.