Short communicationFirst principle molecular dynamics simulations of oxygen reduction reaction on Pt(111) in aqueous environment

- The influence of H protons on oxygen reduction reaction was investigated.
- The intermediate of oxygen reduction reaction was identified by FPMD calculations.
- OOH will dissociate from t-h-b site on Pt(111) in aqueous environment.

We employed first principle molecular dynamics to study the oxygen reduction reaction m echanism on Pt(111) in aqueous environment. The calculation results indicate that OO bond dissociation on Pt(111) surface would proceed after the OOH formation in acid environment and O2 will not dissociate in pure water. Importantly, we find that OOH species will dissociate to Oad and OHad from top-hcp-bridge site instead of top-bridge-top site in aqueous environment, which is significant for understanding oxygen reduction reaction mechanism.