Open Access System for Information Sharing

Login Library

 

Article
Cited 64 time in webofscience Cited 66 time in scopus
Metadata Downloads

A computational investigation of Li 9M 3(P 2O 7) 3(PO 4) 2 (M V, Mo) as cathodes for Li ion batteries SCIE SCOPUS

Title
A computational investigation of Li 9M 3(P 2O 7) 3(PO 4) 2 (M V, Mo) as cathodes for Li ion batteries
Authors
Jain, AHautier, GMoore, CKang, BLee, JChen, HLTwu, NCeder, G
Date Issued
2012-01
Publisher
The electrochemical society
Abstract
Cathodes with high energy density and safety are sought to improve the performance of Li ion batteries for electric vehicle and consumer electronics applications. In this study, we examine the properties of the potential new cathodes Li9M3(P2O7)(3)(PO4)(2) for M = V, Mo with density functional theory calculations. These compounds emerged as potentially interesting cathodes from a high-throughput computational search. In this work, we investigate computationally the voltage, volume change, stability, safety, and diffusivity of LixV3(P2O7)(3)(PO4)(2) and find that extracting the final Li in this material will be difficult due to voltage and safety concerns. We suggest the yet-unreported class of compounds LixV3-3yMo3y(P2O7)(3)(PO4)(2) as a potential improvement over the pure V compound. In particular, our computations indicate that y = 2/3 deserves further computational and experimental attention. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.080205jes] All rights reserved.
URI
https://oasis.postech.ac.kr/handle/2014.oak/11195
DOI
10.1149/2.080205JES
ISSN
0013-4651
Article Type
Article
Citation
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, vol. 159, no. 5, page. A622 - A633, 2012-01
Files in This Item:

qr_code

  • mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Related Researcher

Researcher

강병우KANG, BYOUNG WOO
Dept of Materials Science & Enginrg
Read more

Views & Downloads

Browse