Dependence of oxygen dissociative adsorption on platinum surface structures

Abstract

We carry out density functional theory-based calculations to investigate the oxygen $\left({\mathrm{O}}_2\right)$ dissociative adsorption on two platinum (Pt) surfaces, viz., Pt(111) and Pt(001). We calculated the corresponding total energies, for varying ${\mathrm{O}}_2$ center-of-mass distances from the Pt surface, and varying O-O interatomic distances. Our calculation results show that the ${\mathrm{O}}_2$ dissociative adsorption progresses much more easily on Pt(001) than on Pt(111). These results are in good agreement with experimentally observed differences and trends in reactivities of Pt(001) and Pt(111).