Oxygen hole states facilitated cleavage of Ni–O bonds in the rock-salt phase of a conversion-type anode

Abstract

This work studies the influence of oxygen chemistry on the reduction potential in conversion-type NiO anodes in lithium-ion batteries and reveals that the hole states on oxygen are highly polarized and serve as a bridge that facilitates the reduction of Ni²⁺, representing a higher potential plateau associated with Ni–O bond cleavage.