Issue 67, 2020, Issue in Progress

Mechanism for hydrogen evolution from water splitting based on a MoS2/WSe2 heterojunction photocatalyst: a first-principle study

Abstract

In this study, density functional theory and hybrid functional theory are used to calculate the work function and energy band structure of MoS2 and WSe2, as well as the binding energy, work function, energy band structure, density of states, charge density difference, energy band alignment, Bader charge, and H adsorption free energy of MoS2/WSe2. The difference in work function led to the formation of a built-in electric field from WSe2 to MoS2, and the energy band alignment indicated that the redox reactions were located on the MoS2 and WSe2 semiconductors, respectively. The binding energy of MoS2 and WSe2 indicated that the thermodynamic properties of the heterogeneous structure were stable. MoS2 and WSe2 gathered electrons and holes, respectively, and redistributed them under the action of the built-in electric field. The photogenerated electrons and holes were enriched on the surface of WSe2 and MoS2, which greatly improved the efficiency of hydrogen production by photocatalytic water splitting.

Graphical abstract: Mechanism for hydrogen evolution from water splitting based on a MoS2/WSe2 heterojunction photocatalyst: a first-principle study

Article information

Article type
Paper
Submitted
12 Aug 2020
Accepted
05 Nov 2020
First published
11 Nov 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 41127-41136

Mechanism for hydrogen evolution from water splitting based on a MoS2/WSe2 heterojunction photocatalyst: a first-principle study

Y. Wang, T. Liu, W. Tian, Y. Zhang, P. Shan, Y. Chen, W. Wei, H. Yuan and H. Cui, RSC Adv., 2020, 10, 41127 DOI: 10.1039/D0RA06939F

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