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<p>Titanium dioxide (TiO<sub>2</sub>) remains one of the most extensively studied photocatalysts because of its excellent chemical stability, non-toxicity, and strong oxidative capability. However, its intrinsically wide bandgap restricts photoactivation primarily to the ultraviolet region, thereby necessitating electronic-structure modification to achieve efficient visible-light responsiveness. This systematic review synthesizes research published between 2015 and 2025 on first-principles-guided doping strategies designed to enhance the visible-light photocatalytic performance of TiO<sub>2</sub>. The review evaluates 70 peer-reviewed studies encompassing different TiO<sub>2</sub> polymorphs, dopant chemistries, co-doping configurations, and heterojunction architectures supported by density functional theory (DFT) calculations. Methodologically, the review employed structured database searches, dual-reviewer screening, and quality-assessment procedures adapted from PRISMA and CASP guidelines. The findings are organized into four major thematic areas: dopant chemistry and bandgap engineering; defect sites, dopant concentration, and energetics; co-doping and heterojunction architectures; and stability, scalability, and photocatalytic performance. The reviewed studies demonstrate that substitutional doping with elements such as Sn, Br, and F can effectively narrow the TiO<sub>2</sub> bandgap while preserving strong redox potential. Co-doping strategies, particularly Ag–N and Fe–N systems, generate synergistic impurity states that enhance visible-light absorption while reducing charge-carrier recombination. In addition, S-scheme heterojunctions outperform conventional Type-II heterostructures by maintaining high-energy charge-carrier transport together with superior operational stability. Core–shell and nanoshell composite architectures further exhibit efficient charge separation and improved resistance to photocorrosion, achieving hydrogen-evolution rates as high as 123 µmol H<sub>2</sub> g<sup>−1</sup> h<sup>−1</sup>. Despite these advances, significant challenges remain regarding benchmarking standardization, real-time operando characterization, and scalable synthesis protocols. This review advances the field by establishing a coherent framework linking computational descriptors with experimentally observed photocatalytic performance. The findings provide important design principles for developing visible-light-active TiO<sub>2</sub> photocatalysts and highlight the need for integrated experimental validation together with predictive computational modeling.</p>

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First-principles doping strategies for visible-light-responsive TiO2: A systematic review of electronic-structure engineering

  • 期刊论文

  • 发表日期：

    2026年7月6日

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  • N Hamzah,
  • N A Johari,
  • N H M Zaki,
  • A M M Ali,
  • O H Hassan,
  • M Z A Yahya,
  • M F M Taib

摘要

Titanium dioxide (TiO2) remains one of the most extensively studied photocatalysts because of its excellent chemical stability, non-toxicity, and strong oxidative capability. However, its intrinsically wide bandgap restricts photoactivation primarily to the ultraviolet region, thereby necessitating electronic-structure modification to achieve efficient visible-light responsiveness. This systematic review synthesizes research published between 2015 and 2025 on first-principles-guided doping strategies designed to enhance the visible-light photocatalytic performance of TiO2. The review evaluates 70 peer-reviewed studies encompassing different TiO2 polymorphs, dopant chemistries, co-doping configurations, and heterojunction architectures supported by density functional theory (DFT) calculations. Methodologically, the review employed structured database searches, dual-reviewer screening, and quality-assessment procedures adapted from PRISMA and CASP guidelines. The findings are organized into four major thematic areas: dopant chemistry and bandgap engineering; defect sites, dopant concentration, and energetics; co-doping and heterojunction architectures; and stability, scalability, and photocatalytic performance. The reviewed studies demonstrate that substitutional doping with elements such as Sn, Br, and F can effectively narrow the TiO2 bandgap while preserving strong redox potential. Co-doping strategies, particularly Ag–N and Fe–N systems, generate synergistic impurity states that enhance visible-light absorption while reducing charge-carrier recombination. In addition, S-scheme heterojunctions outperform conventional Type-II heterostructures by maintaining high-energy charge-carrier transport together with superior operational stability. Core–shell and nanoshell composite architectures further exhibit efficient charge separation and improved resistance to photocorrosion, achieving hydrogen-evolution rates as high as 123 µmol H2 g−1 h−1. Despite these advances, significant challenges remain regarding benchmarking standardization, real-time operando characterization, and scalable synthesis protocols. This review advances the field by establishing a coherent framework linking computational descriptors with experimentally observed photocatalytic performance. The findings provide important design principles for developing visible-light-active TiO2 photocatalysts and highlight the need for integrated experimental validation together with predictive computational modeling.