First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

被引：19

作者：

Doe, Robert E. ^{[1
]}

Persson, Kristin A. ^{[1
]}

Hautier, Geoffroy ^{[1
]}

Ceder, Gerbrand ^{[1
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

ELECTROCHEMICAL AND SOLID STATE LETTERS | 2009年 / 12卷 / 07期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; bismuth compounds; electrochemistry; enthalpy; lithium compounds; phase diagrams; reaction kinetics theory; thermochemistry; AUGMENTED-WAVE METHOD; ELECTRODE MATERIALS; CRYSTAL-STRUCTURE; METAL-OXIDES; BATTERIES; NANOCOMPOSITES; ELECTROCHEMISTRY;

D O I：

10.1149/1.3117249

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

First principles calculations have been used to explore the Li-Bi-F ternary phase diagram. Our results confirm the thermodynamic stability of previously observed phases and find no new phases in this system. Electrochemical voltage profiles for the reaction of Li and BiF3 are in reasonable agreement with experiment. The driving force to form ternary Li-Bi-F intermediates is small. We also investigated the effect of particle size on the reaction voltage and find a potential decrease when nanoscale vs bulk Bi forms upon reacting BiF3 with Li.

引用

页码：A125 / A128

页数：4

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