Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)

C. DÍAZ; E. PIJPER; R. A. OLSEN; H.F. BUSNENGO; D. J. AUERBACH; G. J. KROES

SCIENCE

AMER ASSOC ADVANCEMENT SCIENCE

Lugar: Washington DC; Año: 2009 vol. 326 p. 832 - 834

0036-8075

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis. We introduce an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction. Dynamics calculations on reactive scattering of hydrogen from the copper (111) surface using an SRP-DFT potential energy surface reproduce data on the dissociative adsorption probability as a function of incidence energy and reactant state and data on rotationally inelastic scattering with chemical accuracy (within ~4.2 kilojoules per mole).