First-Principle Study of the Intercalation Process in the Li x V 2 O 5 System

✍ Scribed by Rocquefelte, Xavier; Boucher, Florent; Gressier, Pascal; Ouvrard, Guy

• Book ID: 126782937
• Publisher: American Chemical Society
• Year: 2003
• Tongue: English
• Weight: 197 KB
• Volume: 15
• Category: Article
• ISSN: 0897-4756
• DOI: 10.1021/cm021254h

✦ Synopsis

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.