First principles study of O 2 dissociation on Pt(111) surface: Stepwise mechanism

We have performed first‐principle density functional theory calculations to investigate O 2 dissociation on Pt(111) surface. A stepwise mechanism has been proposed. First, the adsorbed O 2 dissociate into two oxygen atoms to get adsorbed on the nearby adsorption sites. Then, oxygen atoms further migrate to other more stable adsorption sites. The influence of solvent water on oxygen dissociation was also examined. The results show that the co‐adsorption of water has little impact on O 2 dissociation. However, when water participates in the reaction, the energy barriers were reduced greatly. These results have very important significance to understand the mechanism of oxygen reduction. © 2016 Wiley Periodicals, Inc.