First-principles study on the two-dimensional siligene (2D SiGe) as an anode material of an alkali metal ion battery

被引：69
作者：
Sannyal, Arindam [1 ]
Ahn, Yoonho [2 ]
Jang, Joonkyung [1 ]
机构：
[1] Pusan Natl Univ, Dept Nanoenergy Engn, Busan 46241, South Korea
[2] Korea Univ Technol & Educ, Sch Liberal Arts, Cheonan 31253, South Korea
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2019年 / 165卷
基金：
新加坡国家研究基金会;
关键词：
Alkali metal ion battery; Density functional theory; Two-dimensional materials; Siligene; Storage capacity; Voltage; CAPACITY ELECTRODE MATERIAL; LITHIUM-ION; AB-INITIO; THEORETICAL PREDICTION; VS2; MONOLAYER; NA; DIFFUSION; LI; PERFORMANCE; SODIUM;
D O I：
10.1016/j.commatsci.2019.04.039
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
By using the density functional theory, we propose that the two-dimensional (2D) SiGe is a promising anode material of a sodium or potassium ion battery. We confirm the thermal and dynamic stabilities of the SiGe sheet by calculating the formation energy and phonon dispersion, respectively. The SiGe sheet provides moderate/low migration energy barriers for the alkali metal atoms (0.14-0.35 eV), suggesting fast charge/discharge rates. The SiGe sheet gives high theoretical capacities (for Li/K similar to 532 mA h g(-1) and for Na similar to 1064 mA h g(-1)) and stable voltage profiles.
引用
收藏
页码：121 / 128
页数：8
相关论文
共 50 条
[21]   First principles study of two-dimensional penta-germagraphene as good anode material for potassium ion batteries [J].
Wang, Hewen ;
Luo, Wenwei ;
Wu, Musheng ;
Ouyang, Chuying .
SOLID STATE IONICS, 2024, 412
[22]   Two-dimensional ZrC2 as a novel anode material with high capacity for sodium ion battery [J].
Zhang, Fei ;
Jing, Tao ;
Cai, Shaohong ;
Deng, Mingsen ;
Liang, Dongmei ;
Qi, Xiaosi .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (22) :12731-12738
[23]   First-principles study of monolayer Be2C as an anode material for lithium-ion batteries [J].
Yeoh, K. H. ;
Chew, K-H ;
Chu, Y. Z. ;
Yoon, T. L. ;
Rusi ;
Ong, D. S. .
JOURNAL OF APPLIED PHYSICS, 2019, 126 (12)
[24]   A first-principles comparative study of lithium, sodium, potassium and calcium storage in two-dimensional Mg2C [J].
Chu, Y. Z. ;
Yeoh, K. H. ;
Chew, K-H .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 33 (07)
[25]   A First-Principles Study of MBene as Anode Material for Mg-Ion Battery [J].
Li, Runqing ;
Liu, Yufei ;
Deng, Huiqiu ;
Yu, Chuying ;
Liu, Zhixiao .
JOURNAL OF ELECTROCHEMICAL ENERGY CONVERSION AND STORAGE, 2020, 17 (04)
[26]   Electrochemical properties of two-dimensional zirconium nitrogen anode materials for K-ion battery by first-principles insights [J].
Yin, Jiangtao ;
Li, Lingxia ;
Zhang, Wenbo ;
Liu, Di ;
Ren, Junqiang ;
Guo, Xin ;
Lu, Xuefeng .
JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 2025, 29 (02) :769-781
[27]   The First-Principles Prediction of Two Dimensional Monolayer Puckered WCAZ2 as the Anode Material of Li-ion Batteries [J].
Tang, Chunmei ;
Wang, Xiaoxu ;
Yao, Hongbin ;
Fu, Ling .
MATERIALS TODAY COMMUNICATIONS, 2020, 25
[28]   Rational Design of Two-Dimensional Porous Boron Phosphide as Efficient Cathode Material for Li and Na Ion Batteries: A First-Principles Study [J].
Ghosh, Atish ;
Pal, Sougata ;
Sarkar, Pranab .
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 126 (11) :5092-5100
[29]   First-principles study of 3D porous penta-graphene as anode materials for alkali metal-ion batteries [J].
Chen, Haotian ;
Li, Xiaowei ;
Liu, Haidong ;
Chen, Jin ;
Shi, Zixun .
CHEMICAL ENGINEERING SCIENCE, 2024, 298
[30]   First-Principles Calculation of SnSe2 Material as Anode Material of Zinc Ion Battery [J].
Zhong, Ensong ;
Liu, Wenbo .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2024, 124 (21)
12345