Hydration of TiO2 Facets Regulates As(III) Adsorption : DFT and DRIFTS Study
Hydration of TiO2 facets controls the reactions occurring at the mineral-water interfaces. However, the underlying mechanism of the facet-dependent hydration and the effect of hydration on contaminant adsorption are still ambiguous. Herein, arsenite [As(III)] adsorption on hydrated {001}, {100}, {10...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 38(2022), 1 vom: 11. Jan., Seite 275-281 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Hydration of TiO2 facets controls the reactions occurring at the mineral-water interfaces. However, the underlying mechanism of the facet-dependent hydration and the effect of hydration on contaminant adsorption are still ambiguous. Herein, arsenite [As(III)] adsorption on hydrated {001}, {100}, {101}, and {201} TiO2 was explored by integrating multiple characterizations and density functional theory (DFT) calculations. Our macroscopic adsorption results show an As(III) adsorption density order of {201} > {100} > {101} > {001}, though As(III) on each facet formed a bidentate binuclear structure, as evidenced by the extended X-ray absorption fine structure analysis. The in situ diffuse reflectance infrared Fourier transform spectroscopy analysis identified distinctive surface hydroxyls on four-faceted TiO2 upon water adsorption. The hydrated surface regulated the subsequent As(III) adsorption, giving an As(III) adsorption energy order of {201} (-0.95 eV) < {100} (-0.38 eV) < {101} (-0.005 eV) < {001} (0.04 eV) according to DFT calculations. The As(III) adsorption energy on hydrated facets was linearly correlated with the macroscopical As(III) adsorption density (R2 = 0.99, p < 0.05), revealing that the impregnable water binding highly suppressed the exchange of As(III) molecules with adsorbed water. Our study provided a novel insight into the facet-dependent interfacial adsorption |
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| Beschreibung: | Date Revised 11.01.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.1c02474 |