DOI: https://doi.org/10.9767/bcrec.20249

Photocatalytic Mechanism and Charge Transfer of PtS2/WSe2 Heterostructures：First-principles Study

1Liaoning Provincial Key Laboratory of Energy Storage and Utilization, Yingkou Institute of Technology, Yingkou 115014, China

2School of Resources and Civil Engineering, Northeastern University, Shenyang, Liaoning, 110819, China

3Key Laboratory of Ministry of Education on Safe Mining of Deep Metal Mines, Dept. of Environment Engineering, School of Resources and Civil Engineering, Northeastern University, Shenyang, 110819, Liaoning, China

Received: 8 Nov 2024; Revised: 4 Jan 2025; Accepted: 5 Jan 2025; Available online: 7 Jan 2025; Published: 30 Apr 2025.
Editor(s): Istadi Istadi
Open Access Copyright (c) 2025 by Authors, Published by BCREC Publishing Group
Creative Commons License This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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Abstract

To address the recombination problem of photogenerated electrons and holes during photocatalysis, strategies to design composite photocatalysts with heterojunction structures have been widely adopted. In order to explore the electron transfer pathway and photocatalytic mechanism of the PtS2/WSe2 heterostructure, the band structure, electronic properties and catalytic activity of the structure were systematically calculated by density functional theory (DFT). We designed two models consisting of PtS2 and WSe2 monolayers to find more stable structures through adsorption energy calculations. In this work, MUlliken charge analysis and differential charge density confirmed the heterojunction as an S-scheme heterojunction. Due to the height difference between the Fermi levels of the two pristine semiconductors, electrons flow from WSe2 to PtS2 to form a built-in electric field and band bending. The properties of the S-scheme heterojunction allow the heterostructure to possess a suitable band gap without losing the redox ability, thereby ensuring that the PtS2/WSe2 heterostructure can spontaneously undergo HER and OER processes of water splitting. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Keywords: DFT; heterostructure; S-scheme; band gap; water splitting
Funding: The Foundation of Liaoning Provincial Key Laboratory of Energy Storage and Utilization under contract CNWK202302

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Section: Original Research Articles
Language : EN
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