Chemically accurate simulation of dissociative chemisorption of D2 on Pt(111)

Nour Ghassemi, E.; Wijzenbroek, M.; Somers, M.F.; Kroes, G.J. (2017)

Article / Letter to editor

Using semi-empirical density functional theory and the quasi-classical trajectory (QCT) method, a specific reaction parameter (SRP) density functional is developed for the dissociation of dihydrogen on Pt(1 1 1). The validity of the QCT method was established by showing that QCT calculations on reaction of D₂ with Pt(1 1 1) closely reproduce quantum dynamics results for reaction of D₂ in its rovibrational ground state. With the SRP functional, QCT calculations reproduce experimental data on D₂ sticking to Pt(1 1 1) at normal and off-normal incidence with chemical accuracy. The dissociation of dihydrogen on Pt(1 1 1) is non-activated, exhibiting a minimum barrier height of −8 meV.

• Specific reaction parameter density
• functional theory
• Reaction dynamics
• Dissociative chemisorption
• Quasi-classical trajectory method
• Quantum dynamics
• Time-dependent wave packet method
• Molecular beam sticking measurements

• All authors: Nour Ghassemi, E.; Wijzenbroek, M.; Somers, M.F.; Kroes, G.J.
• Date: 2017-01-03
• Journal: Chemical Physics Letters
• Volume: 683
• Pages: 329–335
• DOI: doi:10.1016/j.cplett.2016.12.059