Engineering PtFe/LiO2 Frontier Orbital Interaction in Li–O2 Batteries

PtFe catalyst was rationally designed based on frontier molecular orbital theory to investigate orbital-level interactions for enhanced oxygen evolution reaction activity in Li–O 2 batteries. The d z 2 – d z 2 orbital coupling between Fe and Pt leads to electron donation from Fe to Pt, increasing electron population in the Pt d z 2 orbital. Excess electrons from the Pt d z 2 orbital occupy antibonding states with LiO 2 , weakening interaction strength and boosting oxygen evolution reaction kinetics.