Publication

Chemically Accurate Simulation of a Prototypical Surface Reaction: H-2 Dissociation on Cu(111)

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.

Author

Diaz C., Pijper E., Olsen R.A., Busnengo H.F., Auerbach D.J., Kroes G.J.

Date

06 November 2009

Links

DOI link

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).