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Title: Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study
Authors: Keong Koh, E.W.
Chiu, C.H. 
Lim, Y.K.
Zhang, Y.-W.
Pan, H.
Keywords: First-principles calculations
Hydrogen adsorption and diffusion
MoS2 monolayer
Issue Date: Oct-2012
Citation: Keong Koh, E.W., Chiu, C.H., Lim, Y.K., Zhang, Y.-W., Pan, H. (2012-10). Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study. International Journal of Hydrogen Energy 37 (19) : 14323-14328. ScholarBank@NUS Repository.
Abstract: We investigate the hydrogen adsorption on and diffusion through the MoS2 monolayer based on density-functional theory. We show that the hydrogen atom prefers to bond to the S atom at the monolayer, leading to enhanced conductivity. The hydrogen atom can also adsorb at the middle of the hexagon ring by overcoming an energy barrier of 0.57 eV at a strain of 8%. Also, we show that the MoS2 monolayer is flexible and any mechanical deformation of the monolayer is reversible because the extension of the Mo-S bond is much smaller than the applied strain. The monolayer can block the diffusion of hydrogen molecule from one side to the other due to a high energy barrier (6.56 eV). However, the barrier can be reduced to 1.38 eV at a strain of 30% and even totally removed by creating S vacancies and applying a strain of 15%. The MoS2 monolayer may find applications in sensors to detect hydrogen, and as mechanical valve to control the concentration of hydrogen gas.Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Source Title: International Journal of Hydrogen Energy
ISSN: 03603199
DOI: 10.1016/j.ijhydene.2012.07.069
Appears in Collections:Staff Publications

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