First-principles investigation of V2CSe2 MXene as a potential anode material for non-lithium metal ion batteries

被引:16
作者
Wang, Yanzong [1 ]
Ma, Yihan [1 ]
Zhang, Qinfang [2 ]
Huang, Rui [1 ]
Gao, Benling [1 ]
Li, Zhongwen [1 ]
Li, Guannan [1 ]
Liang, Feng [1 ]
机构
[1] Huaiyin Inst Technol, Fac Math & Phys, Huaian 223003, Jiangsu, Peoples R China
[2] Yancheng Inst Technol, Sch Mat Sci & Engn, Yancheng 224051, Peoples R China
基金
中国国家自然科学基金;
关键词
Metal-ion battery; Anode material; V2CSe2; MXene; First-principles; NA-ION; LI; MONOLAYER; ELECTRODE; CHALLENGES; POINTS;
D O I
10.1016/j.cap.2022.06.001
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electrochemical performances of the V2CSe2 MXene as anode materials for Na, K, Mg, Ca, and Al-ion batteries have been systematically investigated by the first-principles method. The adsorption energies of metal atoms show that Na, K, and Ca atoms can effectively adsorb on the V2CSe2, except for Mg and Al atoms. The large diffusion constants for Na, K, and Ca atoms calculated by the diffusion energy barriers (0.098 eV for Na, 0.066 eV for Ca, and 0.24 eV for Ca) indicate the high mobility on the V2CSe2 surface. Significantly, the maximum theoretical capacities of V2CSe2 reach up to 394.12 mA h/g for Na and Ca ions. Furthermore, the low average open-circuit voltage (OCV) (0.150 V for Na, 0.175 V for K, and 0.072 V for Ca) indicates the V2CSe2 is a suitable anode material. These results provide fundamental guidance for the V2CSe2 monolayer as anode materials of non-lithium metal-ion batteries.
引用
收藏
页码:7 / 13
页数:7
相关论文
共 51 条
[1]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[2]   Novel, electrolyte solutions comprising fully inorganic salts with high anodic stability for rechargeable magnesium batteries [J].
Doe, Robert E. ;
Han, Ruoban ;
Hwang, Jaehee ;
Gmitter, Andrew J. ;
Shterenberg, Ivgeni ;
Yoo, Hyun Deog ;
Pour, Nir ;
Aurbach, Doron .
CHEMICAL COMMUNICATIONS, 2014, 50 (02) :243-245
[3]   Potassium secondary cell based on Prussian blue cathode [J].
Eftekhari, A .
JOURNAL OF POWER SOURCES, 2004, 126 (1-2) :221-228
[4]   Challenges in the development of advanced Li-ion batteries: a review [J].
Etacheri, Vinodkumar ;
Marom, Rotem ;
Elazari, Ran ;
Salitra, Gregory ;
Aurbach, Doron .
ENERGY & ENVIRONMENTAL SCIENCE, 2011, 4 (09) :3243-3262
[5]   First-Principles Study of the Atomic Structures and Catalytic Properties of Monolayer TaS2 with Intrinsic Defects [J].
Gao, Nan ;
Liang, Xiaoqing ;
Zhao, Jijun ;
Chen, Yue .
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (19) :10362-10369
[6]   Challenges for Rechargeable Li Batteries [J].
Goodenough, John B. ;
Kim, Youngsik .
CHEMISTRY OF MATERIALS, 2010, 22 (03) :587-603
[7]   Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].
Grimme, Stefan .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799
[8]   2D V-V Binary Materials: Status and Challenges [J].
Guo, Shiying ;
Zhang, Yupeng ;
Ge, Yanqi ;
Zhang, Shengli ;
Zeng, Haibo ;
Zhang, Han .
ADVANCED MATERIALS, 2019, 31 (39)
[9]   Strain-engineered two-dimensional MoS2 as anode material for performance enhancement of Li/Na-ion batteries [J].
Hao, Jiongyue ;
Zheng, Junfeng ;
Ling, Faling ;
Chen, Yankun ;
Jing, Huirong ;
Zhou, Tingwei ;
Fang, Liang ;
Zhou, Miao .
SCIENTIFIC REPORTS, 2018, 8
[10]   A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].
Henkelman, G ;
Uberuaga, BP ;
Jónsson, H .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904