Scholarlink

<p>We investigated Bi-alloyed TiO₂-based systems, Y<sub>1−<i>x</i></sub>Bi<sub><i>x</i></sub>TiO₂ (Y = Ga, Al, In; x = 0–1), using HSE06 + SOC calculations to correlate bulk electronic tuning with surface H₂O adsorption on anatase TiO₂(101). Bi incorporation induces systematic lattice expansion and significant bandgap narrowing across all alloy families, suggesting a transition from wide-gap to visible-light-active compositions. Molecular H₂O adsorption on anatase (101) becomes progressively stronger with increasing Bi content, with adsorption energies reaching − 0.938&#xa0;eV at <i>x</i> = 1. Defect binding energies show a non-monotonic dependence on composition and are maximized near x ≈ 0.50, indicating enhanced stabilization of vacancy-related configurations at intermediate Bi contents. Surface descriptor analysis further indicates reduced work functions and increased charge transfer upon adsorption, while oxygen vacancies significantly amplify these effects and strengthen water–surface interaction. The combined trends suggest intermediate Bi concentrations as favorable for balancing defect stabilization and catalytic surface activation.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Bandgap engineering and catalysis-relevant H₂O adsorption on anatase TiO₂ (101): the role of Bi alloying and oxygen vacancies in Y1−xBixTiO₂ (Y = Ga, Al, In)

  • 期刊论文

  • 发表日期：

    2026年4月1日

查看全文
  • Charef Azzeddine,
  • Fatima Ghebghoub

摘要

We investigated Bi-alloyed TiO₂-based systems, Y1−xBixTiO₂ (Y = Ga, Al, In; x = 0–1), using HSE06 + SOC calculations to correlate bulk electronic tuning with surface H₂O adsorption on anatase TiO₂(101). Bi incorporation induces systematic lattice expansion and significant bandgap narrowing across all alloy families, suggesting a transition from wide-gap to visible-light-active compositions. Molecular H₂O adsorption on anatase (101) becomes progressively stronger with increasing Bi content, with adsorption energies reaching − 0.938 eV at x = 1. Defect binding energies show a non-monotonic dependence on composition and are maximized near x ≈ 0.50, indicating enhanced stabilization of vacancy-related configurations at intermediate Bi contents. Surface descriptor analysis further indicates reduced work functions and increased charge transfer upon adsorption, while oxygen vacancies significantly amplify these effects and strengthen water–surface interaction. The combined trends suggest intermediate Bi concentrations as favorable for balancing defect stabilization and catalytic surface activation.