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

Abstract

Simulating Surfaces Although modern computational chemistry can often match or even exceed experimental accuracy in modeling gas phase reactions, the surface-bound processes involved in most practical catalysis pose a substantially greater challenge to theory (see the Perspective by Hasselbrink ). Díaz et al. (p. 832 ) show that a modification to standard density functional methods can predict reaction barrier heights to within 1 kilocalorie per mole for the widely studied dissociative adsorption of dihydrogen on copper. In a complementary study, Shenvi et al. (p. 829 ) apply an efficient algorithmic framework to model transitions among multiple electronic states at a metal surface and successfully account for the complex dependence of nitric oxide scattering on the small molecule's vibrations and rotations.