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<p>The recombination of electrons and holes in the semiconductor photocatalyst seriously affects&#xa0;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-C<sub>3</sub>N<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub>(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-C<sub>3</sub>N<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub>(P) heterostructure is S-scheme with high redox ability.&#xa0;The near-zero ∆G<sub>H*</sub> of free energy&#xa0;change in HER process indicates that this g-C<sub>3</sub>N<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub>(P) heterostructure should have good HER performance. This work enriches the photocatalyst types and provides a theoretical support for the experimental study&#xa0;of corresponding photocatalysts.</p> Graphical Abstract <p></p>

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

  • 期刊论文

  • 发表日期：

    2025年1月18日

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

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 ∆GH* 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