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

doi:10.1088/1674-1056/27/6/066103

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.

Keywords: MoS₂ Li anchoring hydrogen storage first-principles

Received: 16 January 2018
Revised: 02 March 2018
Accepted manuscript online:

PACS:	61.46.-w	(Structure of nanoscale materials)
	63.20.dk	(First-principles theory)
	88.30.R-	(Hydrogen storage)

Fund: 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).

Corresponding Authors: Shaolong Tang, Mingsen Deng
E-mail: tangsl@nju.edu.cn;deng@gznc.edu.cn

Cite this article:

Cheng Zhang(张诚), Shaolong Tang(唐少龙), Mingsen Deng(邓明森), Youwei Du(都有为) Li adsorption on monolayer and bilayer MoS₂ as an ideal substrate for hydrogen storage 2018 Chin. Phys. B 27 066103

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

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