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Optimizing edges and defects of supported MoS2 catalyst for hydrogen evolution via external electric field

Abstract

As a fascinating non-precious catalyst for hydrogen evolution reaction (HER), two-dimensional (2D) molybdenum disulphide (MoS2) has attracted ever-growing interest. While pristine basal plane of MoS2 is chemically inactive, certain edges and defects have been recognized to be catalytically active for HER. Nevertheless, the per-site activity of MoS2 is still much lower than that of Pt. Therefore, further optimization of active sites becomes highly desirable to enhance the overall catalytic activity of MoS2. In this work, we propose to use electric field to engineer the electronic structure of edges and defects of MoS2, aiming to optimize its catalytic performance. Via systematic density functional theory based first-principles calculations, we investigated the adsorption of H atom on different edges of free-standing and supported MoS2, revealing the critical role of S p-resonance states near Fermi level in determining H adsorption, which offers an excellent descriptor for the catalytic activity associated with the electronic structure. Remarkably, by introducing an external electric field, we demonstrate the ability to fine tune the position of S p-resonance states, which can give an optimal H adsorption strength on MoS2 for HER. We also explored field effects on S vacancy in the basal plane, which shows a different behavior for H adsorption due to the presence of Mo d states are insensitive to electric field. We expect these findings to shed new light on design and control of MoS2-based catalysts for industrial applications.

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Publication details

The article was received on 29 May 2018, accepted on 27 Jul 2018 and first published on 30 Jul 2018


Article type: Paper
DOI: 10.1039/C8CP03407A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Optimizing edges and defects of supported MoS2 catalyst for hydrogen evolution via external electric field

    L. F. ling, X. Liu, H. Jing, Y. Chen, W. Zeng, Y. Zhang, W. Kang, J. Liu, L. Fang and M. Zhou, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03407A

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