First-principles calculation of electronic properties and diffusion barriers of Sc2CCl2 and Sc2CF2 for metal (Li, Na, K) ion batteries

被引:7
作者
Liu, Ming -Zhu [1 ]
Li, Xiao-Hong [1 ,3 ]
Yan, Hai -Tao [1 ,2 ]
Zhang, Rui-Zhou [1 ]
Cui, Hong -Ling [1 ]
机构
[1] Henan Univ Sci & Technol, Coll Phys & Engn, Luoyang 471023, Peoples R China
[2] Nanjing Xiaozhuang Univ, Sch Elect Engn, Nanjing 211171, Peoples R China
[3] Longmen Lab, Luoyang 471023, Peoples R China
关键词
Density functional theory; MXene; Diffusion barrier; Metal ion battery; MXENE; LITHIUM; PERFORMANCE; ANODE; NANOCOMPOSITES; INSIGHTS; STORAGE; SODIUM; TI3C2; FILMS;
D O I
10.1016/j.apsusc.2024.159364
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
MXenes have emerged as promising candidate for energy storage devices because of their superior properties. In this work, the electronic properties, low open circuit voltage (OCV) and diffusion barrier of Li, Na, K adsorption on Sc2CCl2 and Sc2CF2 monolayers are investigated by density functional theory. The most stable adsorption site is confirmed because of the shortest adsorption height and largest adsorption energy. The adsorptions of Li/Na/K on Sc2CCl2 and Sc2CCF2 induce the semiconductor-metal transition. Na-Sc2CF2 and Li-Sc2CF2 have higher theoretical capacity (CM), low open circuit voltage (OCV) and diffusion barriers, so they are more suitable as anode materials for Na-ion and Li -ion batteries. The analysis of charge transfer indicates that the adsorbed atoms in Sc2CF2 monolayer lose more electrons than the adsorbed atoms in Sc2CCl2 system because of stronger electronegativity of F.
引用
收藏
页数:7
相关论文
共 55 条
  • [1] Porous Cryo-Dried MXene for Efficient Capacitive Deionization
    Bao, Weizhai
    Tang, Xiao
    Guo, Xin
    Choi, Sinho
    Wang, Chengyin
    Gogotsi, Yury
    Wang, Guoxiu
    [J]. JOULE, 2018, 2 (04) : 778 - 787
  • [2] Bekeur CA, 2023, J SOLID STATE ELECTR, V27, P2445, DOI 10.1007/s10008-023-05518-6
  • [3] A comparative study of M2CS2 and M2CO2 MXenes as anode materials for lithium ion batteries
    Chen, Zhenhua
    Huang, Shaowen
    Yuan, Xian
    Gan, Xianglai
    Zhou, Naigen
    [J]. APPLIED SURFACE SCIENCE, 2021, 544
  • [4] Theoretical insight into the electronic, optical, and photocatalytic properties and quantum capacitance of Sc2CT2 (T = F, P, Cl, Se, Br, O, Si, S, OH) MXenes
    Cui, Xing-Hao
    Li, Xiao-Hong
    Zhang, Rui-Zhou
    Cui, Hong-Ling
    Yan, Hai-Tao
    [J]. VACUUM, 2023, 207
  • [5] MXene for energy storage: present status and future perspectives
    Das, Pratteek
    Wu, Zhong-Shuai
    [J]. JOURNAL OF PHYSICS-ENERGY, 2020, 2 (03):
  • [6] Metallic MXenes: A new family of materials for flexible triboelectric nanogenerators
    Dong, Yongchang
    Mallineni, Sai Sunil Kumar
    Maleski, Kathleen
    Behlow, Herbert
    Mochalin, Vadym N.
    Rao, Apparao M.
    Gogotsi, Yury
    Podila, Ramakrishna
    [J]. NANO ENERGY, 2018, 44 : 103 - 110
  • [7] Potassium secondary cell based on Prussian blue cathode
    Eftekhari, A
    [J]. JOURNAL OF POWER SOURCES, 2004, 126 (1-2) : 221 - 228
  • [8] Recent progress on 2D metal carbide/nitride (MXene) nanocomposites for lithium-based batteries
    Folorunso, Oladipo
    Kumar, Neeraj
    Hamam, Yskandar
    Sadiku, Rotimi
    Ray, Suprakas Sinha
    [J]. FLATCHEM, 2021, 29
  • [9] Conductive two-dimensional titanium carbide 'clay' with high volumetric capacitance
    Ghidiu, Michael
    Lukatskaya, Maria R.
    Zhao, Meng-Qiang
    Gogotsi, Yury
    Barsoum, Michel W.
    [J]. NATURE, 2014, 516 (7529) : 78 - U171
  • [10] Formation of Ti2AlN nanolaminate films by multilayer-deposition and subsequent rapid thermal annealing
    Grieseler, Rolf
    Kups, Thomas
    Wilke, Marcus
    Hopfeld, Marcus
    Schaaf, Peter
    [J]. MATERIALS LETTERS, 2012, 82 : 74 - 77