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

Publication Type

Journal Article

Date Published

04/2009

Authors

Doe, Robert E, Kristin A. Persson, Geoffroy Hautier, Gerbrand Ceder

DOI

10.1149/1.3117249

Abstract

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.

Journal

Electrochemical and Solid State Letters

Volume

Year of Publication

2009

Issue

Organization

Applied Energy Materials Group, Energy Storage and Distributed Resources Division