A DFT study on the hydrogen storage performance of MoS2 monolayers doped with group 8B transition metals. (9th July 2021)

• Record Type: Journal Article
• Authors: Yang, Shulin; Liu, Yanan; Lei, Gui; Xie, Yulin; Peng, Liping; Xu, Huoxi; Wang, Zhao; Gu, Haoshuang
• Is Part Of: International journal of hydrogen energy. Volume 46:Number 47(2021)
• Page Start: 24233
• Page End: 24246
• Publication Date: 2021-07-09
• Subjects: MoS2 monolayer -- Hydrogen storage -- DFT -- Group 8B transition metal -- Molecular dynamics simulation; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2021.04.200
• Languages: English
• ISSNs: 0360-3199

Abstract

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. Graphical abstract: Image 1 Highlights: 8B transition metals have been stably doped into MoS2 with reasonable Eb . H2 interacts more strongly with the MoS2 doped with Os than the other metal atoms. There will be four H2 in maximum stably adsorbed and stored on the Os-doped MoS2 . A MD simulation confirms that four H2 can also be stored on Os-doped MoS2 at 300 K. Os-doped MoS2 is a promising substrate to effectively store H2 at room temperature.