Manipulating the built-in electric field and spin polarization via C-SO2 doping and C/N vacancies in polymeric carbon nitride: a DFT exploration for photocatalytic toluene oxidation.
-CND is significantly optimized, decreasing from 0.225 eV for pristine PCN to -0.504 eV, which markedly improves the photocatalytic activation efficiency toward toluene. This work elucidates the synergistic regulatory mechanism of S doping and C/N vacancies in modulating the photocatalytic performance of PCN, offering a solid theoretical foundation for the rational design of PCN-based photocatalysts for efficient toluene oxidation.
Authors
- Luo yan (ORCID: https://orcid.org/0000-0002-5786-8244)
- Yufeng Ding (ORCID: https://orcid.org/0000-0002-9113-7031)
- Pin-Zhen Jia (ORCID: https://orcid.org/0009-0005-1404-9651)
- Yu‐Qing Zhao (ORCID: https://orcid.org/0000-0001-8073-5346)
- Ling-Yu Pan (ORCID: https://orcid.org/0009-0002-7477-7480)
- Biao Liu
Institutions
- Hunan University of Science and Technology (CN)
- Central South University (CN)
- Hunan University of Arts and Science (CN)
- University of South China (CN)
- Hunan Institute of Technology (CN)
Publication Details
- Journal
- PubMed
- Published
- 2026-09-18
- DOI
- https://doi.org/10.1039/d6cp02364a
- Primary Topic
- Advanced Photocatalysis Techniques
- Type
- article
- Field-Weighted Citation Impact
- 0.00