Chemically accurate simulation of dissociative chemisorption of D2 on Pt(1 1 1)

method Molecular beam sticking measurements a b s t r a c t 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 D 2 with Pt(1 1 1) closely reproduce quantum dynamics results for reaction of D 2 in its rovibrational ground state. With the SRP functional, QCT calculations reproduce experimental data on D 2 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 nonactivated, exhibiting a minimum barrier height of 8 meV.