Table · dataset · 2026
Comprehensive First-Principles Study on the Multifaceted Properties of Four BiVO<sub>4</sub> Polymorphs: Unraveling the Structure–Property Relationships
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Bismuth vanadate (BiVO<sub>4</sub>) has emerged as a widely studied photocatalytic material for water splitting and pollutant degradation owing to its favorable band gap of approximately 2.4 eV, favorable chemical stability, and environmental compatibility.
Description
Using first-principles calculations, we systematically investigated the multiscale properties of four BiVO<sub>4</sub> polymorphs (sm, op, zt, and st-BiVO<sub>4</sub>).
Results demonstrate that sm-BiVO<sub>4</sub> exhibits the narrowest band gap (2.23 eV) among the four polymorphs and the highest adsorption stability, with only one unstable configuration identified among 21 adsorbate–facet combinations. This superior stability is attributed to structural distortion that induces local polarization and lone-pair electrons, which effectively facilitate the separation of photogenerated charge carriers.
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This polymorph also exhibits higher visible light absorption coefficients than those of st-BiVO<sub>4</sub> across the energy range of 2.06–3.50 eV and shows stable surface adsorption. Thermodynamically, zt-BiVO<sub>4</sub> is more stable, whereas mechanical analysis reveals that sm-BiVO<sub>4</sub> possesses high hardness and modulus but lower ductility. This study systematically elucidates the structure–property relationships of BiVO<sub>4</sub> from electronic, optical, adsorptive, thermodynamic, and mechanical perspectives, thereby establishing a theoretical foundation for the rational optimization of its photocatalytic performance.
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Where it is published
- DOI doi.org/10.1021/acs.langmuir.6c04162.s001 ↗
DOI / persistent id · from zivahub uct ac za
Catalogue records · 1
- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
metadata API · from zivahub uct ac za
Topics
- From keywords
- Astronomy & Astrophysics · Chemistry · Earth & Environmental Science · Life Sciences
- Inferred from text
- Density functional theory 65% · Macromolecular and materials chemistry 74%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ZivaHub | oai:figshare.com:article/34025308 | 12 d ago | JSON v1 |
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| title | source · zivahub uct ac za | connector:zivahub_uct_ac_za@1.0.0 | /metadata/dc/title |