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

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 vertical bar 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.