Lithiation of silica through partial reduction

被引：62

作者：

Ban, Chunmei ^{[1
]}

Kappes, Branden B. ^{[2
,3
]}

Xu, Qiang ^{[1
]}

Engtrakul, Chaiwat ^{[1
]}

Ciobanu, Cristian V. ^{[2
,3
]}

Dillon, Anne C. ^{[1
]}

Zhao, Yufeng ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

[2] Colorado Sch Mines, Dept Mech Engn, Golden, CO 80401 USA

[3] Colorado Sch Mines, Mat Sci Program, Golden, CO 80401 USA

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 24期

基金：

美国国家科学基金会;

关键词：

LITHIUM-ION BATTERIES; NANOSTRUCTURED SILICON; ANODE MATERIAL; SIO ANODES; OXIDE; INSERTION; ELECTRODE; CARBON; STATE; EDGE;

D O I：

10.1063/1.4729743

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We demonstrate the reversible lithiation of SiO2 up to 2/3 Li per Si, and propose a mechanism for it based on molecular dynamics and density functional theory simulations. Our calculations show that neither interstitial Li (no reduction), nor the formation of Li2O clusters and Si-Si bonds (full reduction) are energetically favorable. Rather, two Li effectively break a Si-O bond and become stabilized by oxygen, thus partially reducing the SiO2 anode: this leads to increased anode capacity when the reduction occurs at the Si/SiO2 interface. The resulting LixSiO2 (x < 2/3) compounds have band-gaps in the range of 2.0-3.4 eV. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729743]

引用

页数：4

共 31 条

[1] Nanostructured Fe3O4/SWNT Electrode: Binder-Free and High-Rate Li-Ion Anode [J].