New insights into the oxygen dissociation and migration on Pt(1 1 1) surface from the Car–Parrinello molecular dynamics study

Abstract Car–Parrinello molecular dynamics simulations were performed to study the dissociation of oxygen molecule on the Pt(1 1 1) surface at 350 K. The results show oxygen dissociation is a step-by-step process. The dissociated oxygen atoms can form fcc–fcc or fcc–hcp adsorption structure on the Pt(1 1 1) surface, which is consistent with the results of previous experiments. The Kohn–Sham energy evolutions indicate that the hcp–hcp adsorption structure possesses relatively high energy, and would transform into an fcc–hcp adsorption structure with low energy barrier. This study provides important information in understanding the oxygen dissociation dynamics at the atomic level.