DFT Study on S-Scheme g-C3N4/g-C3N4(P) Heterostructure Photocatalyst in Hydrogen Production Process by Photocatalytic Water Splitting

IF 2.3 4区化学 Q3 CHEMISTRY, PHYSICAL Catalysis Letters Pub Date : 2025-01-18 DOI:10.1007/s10562-024-04929-y

Houmei Dai, Xin Li, Yanglai Hou, Dongliang Wang, Ran Wei

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Abstract

The recombination of electrons and holes in the semiconductor photocatalyst seriously affects the hydrogen production efficiency in photocatalytic water splitting. The appearance of S-scheme heterojunction can greatly reduce the recombination rate. In order to enrich this type of photocatalyst, the performance of metal-free g-C₃N₄/g-C₃N₄(P) heterostructure is studied theoretically. The negative adhesion energy proves the stability of the heterostructure. Research on PDOS, projected band structures, charge transfer, band edge positions and photocatalytic mechanism shows more clearly and comprehensively that this g-C₃N₄/g-C₃N₄(P) heterostructure is S-scheme with high redox ability. The near-zero ∆G_H* of free energy change in HER process indicates that this g-C₃N₄/g-C₃N₄(P) heterostructure should have good HER performance. This work enriches the photocatalyst types and provides a theoretical support for the experimental study of corresponding photocatalysts.

Graphical Abstract

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S-Scheme g-C3N4/g-C3N4(P)异质结构光催化剂在光催化水裂解制氢过程中的DFT研究

半导体光催化剂中电子与空穴的复合严重影响光催化水分解产氢效率。s型异质结的出现可以大大降低复合速率。为了丰富这类光催化剂，从理论上研究了无金属g-C3N4/g-C3N4(P)异质结构的性能。负的附着能证明了异质结构的稳定性。通过对PDOS、投影带结构、电荷转移、带边位置和光催化机理的研究，更清晰、全面地证明了g-C3N4/g-C3N4(P)异质结构为具有高氧化还原能力的s型方案。HER过程中自由能变化的∆GH*接近于零，说明该g-C3N4/g-C3N4(P)异质结构具有良好的HER性能。这一工作丰富了光催化剂的种类，为相应光催化剂的实验研究提供了理论支持。图形抽象

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来源期刊

Catalysis Letters 化学-物理化学

CiteScore

5.70

自引率

3.60%

发文量

327

审稿时长

1 months

期刊介绍： Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis. The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.