First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries - Archive ouverte HAL
Article Dans Une Revue J. Mater. Chem. Année : 2012

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

Résumé

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.
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Dates et versions

hal-01499190 , version 1 (31-03-2017)

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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⟩
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