First-principles molecular dynamics simulation of O2 reduction on ZrO2 image surface

Density-functional calculations were performed to investigate oxygen reduction reactions on a ZrO2 image surface. We found that a spontaneous bond breaking in HOOH suppresses the termination of the reaction at 2e− reduction, which indicates that at least O2 can be reduced to OH on the surface through molecular dynamics simulation. The possibility of OH poisoning was suggested after calculating the equilibrium potential of each reduction step.