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• W4211263462 endingPage "100264" @default.
• W4211263462 startingPage "100264" @default.
• W4211263462 abstract "Titanium oxide (TiO2) plays a critical role for controlling uranium bioavailability, mobility and fate. Adsorption and reduction at nano-TiO2 surfaces represent two effective approaches for uranium remediation, while underlying mechanisms remain poorly understood. A comprehensive first-principles investigation is conducted for U(VI) adsorption and reduction by alcohols at surfaces of rutile and anatase, two major TiO2 polymorphs. Various bidentate/tridentate surface complexes are produced by U(VI) adsorption at rutile (110) and anatase (101) surfaces. Their structures generally resemble each other, while U(VI) adsorption energies differ significantly and reach -347.2 and -267.3 kJ/mol for the most preferred surface complexes, respectively. Hence, both nano-TiO2 polymorphs are effective adsorbents for U(VI), whereas rutile is apparently superior. U(VI) reduction is triggered preferentially by ethanol chemisorption at nano-TiO2 surfaces rather than non-covalent interaction with U(VI) species. Path 3 with hydroxyl‑H1 transfer prior to methylene-H2 transfer is kinetically preferred, and follows cooperative hydrogen/electron transfer mechanism, with U(VI) reduction to U(IV) finishing within one step. Rate-limiting C-H bond breaking steps have energy barriers of 135.5 kJ/mol for rutile and 88.4 kJ/mol for anatase, and U(IV) production occurs more favorably for anatase. U(VI) reduction at nano-TiO2 surfaces is further extended to biomass sugars, and mechanisms remain essentially unaltered. Compared to ethanol, adsorption and reactivity of glucose via secondary rather than primary alcohol sites are more enhanced and U(IV) produces favorably at ambient conditions. Results provide significant molecular insights for U(VI) adsorption and reduction at mineral surfaces that are pivotal to uranium management, and conduce to biomass utilization for environmental remediation." @default.
• W4211263462 created "2022-02-13" @default.
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• W4211263462 date "2022-05-01" @default.
• W4211263462 modified "2023-09-26" @default.
• W4211263462 title "Molecular insights for uranium(VI) adsorption at nano-TiO2 surfaces and reduction by alcohols and biomass sugars" @default.
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• W4211263462 doi "https://doi.org/10.1016/j.ceja.2022.100264" @default.
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