Li adsorption on monolayer and bilayer MoS<sub>2</sub> as an ideal substrate for hydrogen storage<xref rid="cpb_27_6_066103_fn1" ref-type="fn">*</xref> <fn id="cpb_27_6_066103_fn1"> <label>*</label> <p>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).</p> </fn>

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

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).

Zhang Cheng^{1, 2}, Tang Shaolong^{2, †}, Deng Mingsen^{3, ‡}, Du Youwei²

(color online) Optimized atomic geometries for the maximum number of hydrogen molecules adsorbed on Θ = 0.25 Li coverage one side and both sides of the MoS₂ system. Hydrogen molecules are formed in two layer structures. To elaborate further on the configuration of the adsorbed hydrogen molecules, the top view of 6 hydrogen molecules adsorbed on Θ = 0.25 Li coverage MoS₂ 4*4 supercell are shown in the bottom panel. Top view of 6 hydrogen molecules adsorbed on Θ = 0.25 Li coverage (e) monolayer and (f) bilayer MoS₂, respectively.