SiS nanosheets as a promising anode material for Li-ion batteries: a computational study

被引：14

作者：

Kong, Qingquan ^{[1
]}

Feng, Wei ^{[1
]}

Wang, Qingyuan ^{[1
]}

Gan, Li-Yong ^{[2
]}

Sun, Chenghua ^{[1
,3
]}

机构：

[1] Chengdu Univ, Sch Mech Engn, Chengdu 610106, Sichuan, Peoples R China

[2] Southwest Jiaotong Univ, Superconduct & New Energy R&D Ctr, Chengdu 610031, Sichuan, Peoples R China

[3] Swinburne Univ Technol, Fac Sci Engn & Technol, Dept Chem & Biotechnol, Hawthorn, Vic 3122, Australia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2017年 / 19卷 / 12期

基金：

澳大利亚研究理事会; 中国国家自然科学基金;

关键词：

HIGH-CAPACITY ANODE; 2-DIMENSIONAL SIS; LITHIUM; SILICON; ADSORPTION; DIFFUSION; OXIDE; PHOSPHORENE; ELECTRODES; PRISTINE;

D O I：

10.1039/c7cp00379j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recently, a two-dimensional Pma2-SiS monolayer has been predicted to show promising electronic properties [Nano Lett., 2015, 16, 1110]. However, it is suggested that Pma2-SiS is not suitable as an anode for Li-ion batteries [J. Power Sources, 2016, 331, 391]. By employing density functional theory calculations, we find that an ultrahigh theoretical specific capacity of 893.4 mA h g(-1) can be achieved in Pma2-SiS due to the strong bonding between Li and the S atoms released from Si-S bond breakage. Additionally, the low barrier of Li-diffusion (0.08 eV) along the Si-Si bond direction and the moderate average voltage (1.12 V) of the Li intercalation suggest that Pma2-SiS is promising as an anode material for Li-ion battery applications.

引用

页码：8563 / 8567

页数：5

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