Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study
Author(s)
Sun, Tao
Wang, Yun
Zhang, Haimin
Liu, Porun
Zhao, Huijun
Year published
2015
Metadata
Show full item recordAbstract
Anatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been ...
View more >Anatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (0 0 1) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (0 0 1) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface.
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View more >Anatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (0 0 1) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (0 0 1) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface.
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Journal Title
Journal of Colloid and Interface Science
Volume
454
Subject
Physical sciences
Other physical sciences not elsewhere classified
Chemical sciences
Other chemical sciences not elsewhere classified
Engineering
Other engineering not elsewhere classified