中国物理B ›› 2018, Vol. 27 ›› Issue (6): 66103-066103.doi: 10.1088/1674-1056/27/6/066103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Li adsorption on monolayer and bilayer MoS2 as an ideal substrate for hydrogen storage

Cheng Zhang(张诚), Shaolong Tang(唐少龙), Mingsen Deng(邓明森), Youwei Du(都有为)   

  1. 1 School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;
    2 Department of Physics, Nanjing University, Nanjing 210093, China;
    3 Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang 550018, China
  • 收稿日期:2018-01-16 修回日期:2018-03-02 出版日期:2018-06-05 发布日期:2018-06-05
  • 通讯作者: Shaolong Tang, Mingsen Deng E-mail:tangsl@nju.edu.cn;deng@gznc.edu.cn
  • 基金资助:
    Project supported by the National Key Basic Research Program of China (Grant No.2012CB932304),the National Natural Science Foundation of China (Grant No.21763007),the Innovation Team Foundation of the Education Department of Guizhou Province,China (Grant No.[2014]35),and the Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province,China (Grant No.[2016]002).

Li adsorption on monolayer and bilayer MoS2 as an ideal substrate for hydrogen storage

Cheng Zhang(张诚)1,2, Shaolong Tang(唐少龙)2, Mingsen Deng(邓明森)3, Youwei Du(都有为)2   

  1. 1 School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;
    2 Department of Physics, Nanjing University, Nanjing 210093, China;
    3 Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang 550018, China
  • Received:2018-01-16 Revised:2018-03-02 Online:2018-06-05 Published:2018-06-05
  • Contact: Shaolong Tang, Mingsen Deng E-mail:tangsl@nju.edu.cn;deng@gznc.edu.cn
  • Supported by:
    Project supported by the National Key Basic Research Program of China (Grant No.2012CB932304),the National Natural Science Foundation of China (Grant No.21763007),the Innovation Team Foundation of the Education Department of Guizhou Province,China (Grant No.[2014]35),and the Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province,China (Grant No.[2016]002).

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摘要： Based on the first-principles plane wave calculations, we show that Li adsorbed on monolayer and bilayer MoS2 forming a uniform and stable coverage can serve as a high-capacity hydrogen storage medium, and Li-coated MoS2 can be recycled by operations at room temperature due to Li having strength binding, big separation and is stable against clustering. The full Li coverage MoS2 system (2*2 hexagonal MoS2 supercell) can reach up to eight H2 molecules on every side, corresponding to the gravimetric density of hydrogen storage up to 4.8 wt% and 2.5 wt% in monolayer and bilayer MoS2, respectively. The adsorption energies of hydrogen molecules are in the range of 0.10eV/H2-0.25 eV/H2, which are acceptable for reversible H2 adsorption/desorption near ambient temperature. In addition, compared with light metals decorated low dimension carbon-based materials, the sandwiched structure of MoS2 exhibits the greatly enhanced binding stability of Li atoms as well as slightly decreased Li-Li interaction and thus avoids the problem of metal clustering. It is interesting to note that the Li atom apart from the electrostatic interaction, acts as a bridge of hybridization between the S atoms of MoS2 and adsorbed H2 molecules. The encouraging results show that such light metals decorated with MoS2 have great potential in developing high performance hydrogen storage materials.

关键词: MoS2, Li anchoring, hydrogen storage, first-principles

Abstract: Based on the first-principles plane wave calculations, we show that Li adsorbed on monolayer and bilayer MoS2 forming a uniform and stable coverage can serve as a high-capacity hydrogen storage medium, and Li-coated MoS2 can be recycled by operations at room temperature due to Li having strength binding, big separation and is stable against clustering. The full Li coverage MoS2 system (2*2 hexagonal MoS2 supercell) can reach up to eight H2 molecules on every side, corresponding to the gravimetric density of hydrogen storage up to 4.8 wt% and 2.5 wt% in monolayer and bilayer MoS2, respectively. The adsorption energies of hydrogen molecules are in the range of 0.10eV/H2-0.25 eV/H2, which are acceptable for reversible H2 adsorption/desorption near ambient temperature. In addition, compared with light metals decorated low dimension carbon-based materials, the sandwiched structure of MoS2 exhibits the greatly enhanced binding stability of Li atoms as well as slightly decreased Li-Li interaction and thus avoids the problem of metal clustering. It is interesting to note that the Li atom apart from the electrostatic interaction, acts as a bridge of hybridization between the S atoms of MoS2 and adsorbed H2 molecules. The encouraging results show that such light metals decorated with MoS2 have great potential in developing high performance hydrogen storage materials.

Key words: MoS2, Li anchoring, hydrogen storage, first-principles

中图分类号:  (Structure of nanoscale materials)

  • 61.46.-w
63.20.dk (First-principles theory) 88.30.R- (Hydrogen storage)