Two-dimensional MoSeO/BP heterostructure for superior Z-scheme photocatalytic water splitting

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-07-14 DOI:10.1016/j.susc.2024.122551
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Abstract

The photocatalytic efficiency of traditional photocatalysts is usually frustrated by the easy recombination of photogenerated carriers and the lack of good compatibility between strong redox capacity and light response range. Two-dimensional (2D) Z-scheme heterostructures photocatalysts can solve these problems well. Based on first principles, the photocatalytic properties of 2D MoSeO/Boron phosphide (BP) heterostructures are systematically investigated. The results show that O-Mo-Se/BP heterostructure (with Se atoms close to BP layer) is a traditional type-II heterostructure, which lacks the redox capacity for photocatalytic water decomposition. However, Se–Mo–O/BP heterostructure (with O atoms close to BP layer) is a Z-scheme heterostructure, the built-in electric field can effectively separate the photogenerated carriers with higher redox ability. Meanwhile, the band edge positions with higher redox capacity straddle the water redox potentials for water splitting. Optical absorption shows that the heterostructure has a good light absorption capacity in UV–visible region. The power conversion efficiency (PCE) for this heterostructure is 15.9 %, which can be further improved to 18.7 % under external electric field. These results indicate that Se–Mo–O/BP heterostructure is a compelling direct Z-scheme candidate for photocatalytic water splitting.

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二维 MoSeO/BP 异质结构实现卓越的 Z 型光催化水分离功能
传统光催化剂的光催化效率通常受到光生载流子易重组以及强氧化还原能力与光响应范围之间缺乏良好兼容性的影响。二维(2D)Z 型异质结构光催化剂可以很好地解决这些问题。基于第一性原理,系统研究了二维 MoSeO/磷化硼(BP)异质结构的光催化性能。结果表明,O-Mo-Se/BP 异质结构(Se 原子靠近 BP 层)是传统的 II 型异质结构,缺乏光催化水分解的氧化还原能力。然而,Se-Mo-O/BP 异质结构(O 原子靠近 BP 层)是一种 Z 型异质结构,其内置电场能有效分离光生载流子,具有更高的氧化还原能力。同时,氧化还原能力较高的带边位置跨越了水的氧化还原电位,从而实现了水的分裂。光学吸收表明,异质结构在紫外可见光区具有良好的光吸收能力。这种异质结构的功率转换效率(PCE)为 15.9%,在外部电场的作用下可进一步提高到 18.7%。这些结果表明,Se-Mo-O/BP 异质结构是一种引人注目的光催化水分离直接 Z 型候选结构。
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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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