First-Principle Study of the Intercalation Process in the Li_xV₂O₅ System

A theoretical study of the lithium intercalated Li x V 2 O 5 system has been performed using a dual approach, based on ab initio calculations and experimental data. Two main aspects have been investigated: the atomic structure of each phase and the voltage of a lithium battery with a positive electrode made of Li x V 2 O 5 . This approach leads to proposal of the full atomic arrangement for the different phases obtained during the reaction. Particularly, a structural arrangement is proposed for the debated ω-Li 3 V 2 O 5 phase, based on a full simulation of its X-ray powder diagram. For the first time, an antiferromagnetic ordering is envisioned for ζ-Li 2 V 2 O 5 . Finally, a very good simulation of the experimental open circuit voltage (OCV) curve of the battery, from x = 0 to x = 3, is obtained when the magnetic interactions are considered.