First principles calculations of solid–solid interfaces: an application to conversion materials for lithium-ion batteries

Abstract

Using periodic density functional theory approaches, the thermodynamic stability of solid–solid interfaces generated during the conversion reaction of copper oxide which is a promising electrode material is investigated. Previous experimental results showed that conversion reactions generate a huge proportion of solid–solid interfaces among Cu₂O–Cu, Li₂O–Cu and Cu₂O–Li₂O. Interface grand potentials as a function of the voltage against Li|Li⁺ were computed in order to determine the chemical composition of the most stable interfaces. Then a structural model of the electrode material is proposed, based on the works of adhesion of the most stable systems identified in the first step.