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

收藏

页数：4

相关论文

共 31 条

[21] Anode properties of amorphous 50SiO•50SnO powders synthesized by mechanical milling [J].

Morimoto, H ;

Tatsumisago, M ;

Minami, T .

ELECTROCHEMICAL AND SOLID STATE LETTERS, 2001, 4 (02) :A16-A18

[22] A reactive force field for lithium-aluminum silicates with applications to eucryptite phases [J].

Narayanan, Badri ;

van Duin, Adri C. T. ;

Kappes, Branden B. ;

Reimanis, Ivar E. ;

Ciobanu, Cristian V. .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2012, 20 (01)

[23] FAST PARALLEL ALGORITHMS FOR SHORT-RANGE MOLECULAR-DYNAMICS [J].

PLIMPTON, S .

JOURNAL OF COMPUTATIONAL PHYSICS, 1995, 117 (01) :1-19

[24] CuFe2O4/SnO2 nanocomposites as anodes for Li-ion batteries [J].

Selvan, R. Kalai ;

Kalaiselvi, N. ;

Augustin, C. O. ;

Doh, C. H. ;

Sanjeeviraja, C. .

JOURNAL OF POWER SOURCES, 2006, 157 (01) :522-527

[25] Nanostructured silicon for high capacity lithium battery anodes [J].

Szczech, Jeannine R. ;

Jin, Song .

ENERGY & ENVIRONMENTAL SCIENCE, 2011, 4 (01) :56-72

[26] Optical properties and London dispersion interaction of amorphous and crystalline SiO2 determined by vacuum ultraviolet spectroscopy and spectroscopic ellipsometry -: art. no. 205117 [J].

Tan, GL ;

Lemon, MF ;

Jones, DJ ;

French, RH .

PHYSICAL REVIEW B, 2005, 72 (20)

[27] ReaxFFSiO reactive force field for silicon and silicon oxide systems [J].

van Duin, ACT ;

Strachan, A ;

Stewman, S ;

Zhang, QS ;

Xu, X ;

Goddard, WA .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (19) :3803-3811

[28] Crystalline Li3Po4/Li4SiO4 solid solutions as an electrolyte for film batteries using sputtered cathode layers [J].

Whitacre, JF ;

West, WC .

SOLID STATE IONICS, 2004, 175 (1-4) :251-255

[29] Kinetics of Electrochemical Insertion and Extraction of Lithium Ion at SiO [J].

Yamada, Yuki ;

Iriyama, Yasutoshi ;

Abe, Takeshi ;

Ogumi, Zempachi .

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2010, 157 (01) :A26-A30

[30] SiOx-based anodes for secondary lithium batteries [J].

Yang, J ;

Takeda, Y ;

Imanishi, N ;

Capiglia, C ;

Xie, JY ;

Yamamoto, O .

SOLID STATE IONICS, 2002, 152 :125-129

← 1 2 3 4 →