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DFT study on TiO2 facet-dependent As(III) oxidation process: Importance of As(IV) species

Haoze Chen,Li Yan,Chuanyong Jing

Surface Science（2023）

Cited 1|Views15
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Abstract
•As(IV) formation step determined the reactivity of As(III) oxidation.•As(III) oxidation on TiO2 surfaces represents facet-dependent reactivity.•Theoretical overpotential linearly correlated to the adsorption energy of As(IV).•Electronic structure of the adsorbed As(III/IV) dominated the reactivity.
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Key words
As(IV),DFT,oxidation,adsorption,QSAR, QSAR-Quantitative Structure-Activity Relationship
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