A DFT study on the hydrogen storage performance of MoS2 monolayers doped with group 8B transition metals |
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| Authors: | Shulin Yang Yanan Liu Gui Lei Yulin Xie Liping Peng Huoxi Xu Zhao Wang Haoshuang Gu |
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| Affiliation: | 1. School of Physics and Electronic Information, Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang, 438000, PR China;2. Faculty of Physics and Electronic Sciences, Hubei Key Laboratory of Ferro & Piezoelectric Materials and Devices, Hubei University, Wuhan, 430062, PR China |
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| Abstract: | The adsorption of hydrogen (H2) molecules on MoS2 monolayers doped with Fe, Co, Ni, Ru, Rh, Pd, Os, Ir or Pt was calculated via first-principle density functional theory (DFT). The H2 was found to interact most strongly with the MoS2 doped with Os with a higher adsorption energy of ?1.103 eV. Investigations of the adsorptions of two to five H2 molecules on Os-doped MoS2 monolayers indicate that there are at most four H2 interacting stably with the substrate with a promising average adsorption energy of ?0.792 eV. Molecular dynamics simulations also confirmed that the four H2 molecules can still be reasonably adsorbed and stored on the Os-doped MoS2 monolayer with a comparable average adsorption energy of ?0.713 eV at 300 K. This study indicates that MoS2 monolayer doped with Os is a promising substrate to interact strongly with H2 and can be applied to effectively store H2 at room temperature. |
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| Keywords: | Hydrogen storage DFT Group 8B transition metal Molecular dynamics simulation |
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