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

L. Martin , Germain Vallverdu (1) , Hervé Martinez (1) , F. Le Cras (2) , Isabelle Baraille (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 CEA-LETI - Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information

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 Cu 2O-Cu, Li 2O-Cu and Cu 2O-Li 2O. Interface grand potentials as a function of the voltage against LiLi + 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.

Mots clés: Structural models; Solid-solid interfaces; Stable systems; Chemical compositions; Conversion reactions; Density functional theory; Diffusion in solids; Electrode material; First-principles calculation; Grand potential; Interfaces (materials); Lithium-ion battery; Model structures; Periodic density functional theory

Domaines: Chimie

L. Martin, Germain Vallverdu, Hervé Martinez, F. Le Cras, Isabelle Baraille. First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries. J. Mater. Chem., 2012, 22 (41), pp.22063--22071. ⟨10.1039/c2jm35078e⟩. ⟨hal-01499190⟩