LiTi₂O₄ 尖晶石化合物在电化学锂嵌入反应过程中电子结构变化的实验与计算研究

Experimental and computational study of the electronic structural changes in LiTi2O4 spinel compounds upon electrochemical Li insertion reactions.

作者信息

Ra Wonkyung, Nakayama Masanobu, Uchimoto Yoshiharu, Wakihara Masataka

机构信息

Department of Applied Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology, Ookayama 2-12-1, Meguro-ku, Tokyo 152-8552, Japan.

出版信息

J Phys Chem B. 2005 Jan 27;109(3):1130-4. doi: 10.1021/jp040499+.

DOI:10.1021/jp040499+

PMID:16851071

Abstract

Electronic structural changes in LiTi(2)O(4) spinel compounds upon electrochemical lithium insertions were investigated by X-ray absorption spectroscopy (XAS) measurements and first principles calculations based on spin-polarized density functional theory. Ti K-edge, O K-edge XAS spectra and theoretical calculations indicate that oxide ions as well as titanium ions are involved in electronic structural changes caused by electrochemical lithium ion insertions. The considerable effect of the oxide ions in the early 3d transition metal (titanium) oxide system is discussed in this article.

摘要

通过X射线吸收光谱（XAS）测量以及基于自旋极化密度泛函理论的第一性原理计算，研究了LiTi₂O₄尖晶石化合物在电化学锂插入过程中的电子结构变化。Ti K边、O K边XAS光谱和理论计算表明，电化学锂离子插入引起的电子结构变化涉及氧化物离子以及钛离子。本文讨论了早期3d过渡金属（钛）氧化物体系中氧化物离子的显著影响。