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) The isosurface (2.0 × 10⁻³e in Å⁻³) of deformation electronic density of Li adsorbed (a) monolayer MoS₂ and (b) bilayer MoS₂; (c) potential diagrams of pure monolayer MoS₂, Li adsorbed on one side and both sides of monolayer MoS₂, pure bilayer MoS₂, Li adsorbed on one side and both sides of bilayer MoS₂; (d) the partial density of states of Θ = 0.25 Li coverage on one side of monolayer MoS₂, one H₂ molecule adsorbed on one side of Θ = 0.25 Li coverage MoS₂, and three H₂ molecules adsorbed on one side of Θ = 0.25 Li coverage MoS₂, zero energy is set to the Fermi level.