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

被引：1

作者：

Dai, Houmei ^{[1
,2
]}

Li, Xin ^{[1
,2
]}

Hou, Yanglai ^{[1
,2
]}

Wang, Dongliang ^{[3
]}

Wei, Ran ^{[1
,2
]}

机构：

[1] Wuhan Univ Sci & Technol, Dept Appl Phys, Wuhan 430081, Peoples R China

[2] Wuhan Univ Sci & Technol, Hubei Prov Key Lab Syst Sci Met Proc, Wuhan 430081, Peoples R China

[3] Hubei Polytech Univ, Hubei Key Lab Mine Environm Pollut Control & Remed, Huangshi 435003, Peoples R China

来源：

CATALYSIS LETTERS | 2025年 / 155卷 / 02期

关键词：

Density functional theory; Hydrogen production; S-scheme heterostructure; g-C3N4/g-C3N4(P); Built-in electric field; GRAPHITIC CARBON NITRIDE; HETEROJUNCTION; MECHANISM;

D O I：

10.1007/s10562-024-04929-y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 triangle 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.

引用

页数：8

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