First principles study on photocatalytic water decomposition of ZnO/WS2 heterojunctions

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-09-17 DOI:10.1016/j.susc.2024.122616
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Abstract

The generation of clean energy hydrogen through solar-driven water decomposition is an effective solution to the current global energy shortage and environmental pollution. In this paper, ZnO/WS2 heterojunction is constructed based on first-principles. The effect of uniaxial strain and vacancy defects (VZn, VO, VS, V2S) on electronic and optical properties of ZnO/WS2 heterojunction are calculated. The results indicate that the bandgap of the heterojunction is decreased and the visible absorption range is expanding. Additionally, the built-in electric field of the heterojunction is determined to be oriented from ZnO to WS2, which enhances the efficiency of carrier separation. Band-edge position analysis indicates that ZnO/WS2 heterojunctions exhibit good redox water properties under an applied compressive strain of −2 %. Finally, the visible light absorption range of the heterostructures is also expanded by introducing VS and V2S vacancy defects. However, it exhibits a superior ability to oxidize and reduce water only under VZn defects. The corresponding photocatalytic mechanism of ZnO/WS2 heterojunctions is discussed.

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ZnO/WS2 异质结光催化水分解的第一原理研究
通过太阳能驱动的水分解产生清洁能源氢气是解决当前全球能源短缺和环境污染问题的有效方法。本文基于第一性原理构建了 ZnO/WS2 异质结。计算了单轴应变和空位缺陷(VZn、VO、VS、V2S)对 ZnO/WS2 异质结电子和光学性质的影响。结果表明,异质结的带隙减小,可见光吸收范围扩大。此外,异质结的内置电场被确定为从 ZnO 到 WS2 的方向,这提高了载流子分离的效率。带边位置分析表明,ZnO/WS2 异质结在施加 -2 % 的压缩应变下表现出良好的氧化还原水特性。最后,通过引入 VS 和 V2S 空位缺陷,异质结构的可见光吸收范围也得到了扩展。然而,只有在 VZn 缺陷条件下,它才表现出卓越的氧化和还原水的能力。本文讨论了 ZnO/WS2 异质结的相应光催化机理。
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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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