This research was about to better understanding of heterogeneous catalyzed processes which would help to design better and more efficient catalysts but it is hard to achieve because of their high... Show moreThis research was about to better understanding of heterogeneous catalyzed processes which would help to design better and more efficient catalysts but it is hard to achieve because of their high level of complexity. In this way, we compared molecular beam experiments with molecular dynamics simulations to improve over the theoretical method used, called density functional theory (DFT), to achieve chemical accuracy (i.e., errors smaller than 1 kcal/mol) for the reaction studied. Show less
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... Show moreUsing 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. Show less
