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.
- Diaz C., Pijper E., Olsen R.A., Busnengo H.F., Auerbach D.J., Kroes G.J.
- 06 November 2009
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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).