Abstract
In the domain of energy storing and more specifically in the field of lithium batteries, the understanding of the mechanisms related to the insertion of Li+ in electrode materials is a major challenge. The pnictides of transition metals represent a new class of negative electrodes offering thus an interesting alternative in terms of security and performance to graphite electrodes which are currently marketed. It reacts with the lithium through conversion reactions which transform the MPy electrode in a M ̊/yLi3P. With the use of theoretical chemistry tools and local analysis of the chemical bond, a ab-initio modeling (DFT/DFT+U) of these electrodes have allowed us to (i) understand the microscopic phenomena which are at the origin of their performances, (ii) characterize the stabilized phase transitions occurring during the process of charging-discharging battery (iii) and propose a simple and efficient methodology, transferable to all conversion materials.