Theoretical Studies on Adsorption of PFOS on Anatase TiO2 Surfaces

doi:10.7503/cjcu20130024

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (7): 1673.doi: 10.7503/cjcu20130024

• Physical Chemistry • Previous Articles Next Articles

Theoretical Studies on Adsorption of PFOS on Anatase TiO₂ Surfaces

XUE Qian-Qian¹, HE Guang-Zhi², XIA Shu-Wei¹, PAN Gang²

1. Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100, China;
2. Department of Environmental Nano-materials, Research Center for Eco-environmental Science, Chinese Academy of Sciences, Beijing 100085, China

Received:2013-01-08 Online:2013-07-10 Published:2013-06-21
Contact: Shu-Wei XIA E-mail:shuweixia@ouc.edu.cn;gzhhe@rcees.ac.cn

Abstract

Abstract:

Adsorption behavior of perfluorooctane sulfonate(PFOS) on anatase TiO₂ surfaces was studied with DFT-B3LYP method. Physisorption including hydrogen-bond interaction and chemi-adsorption including bidentate binuclear(BB) and monodentate mononuclear(MM) complexes were investigated in the study. Calculations of adsorption energy(E_ads) and Gibbs free energy(ΔG_ads) showed that physisorption was easier tooccur. Chemi-adsorption surface complexes were produced by reaction between PFOS and surface water(H₂O) or hydroxyl(-OH), and the reaction to replace H₂O was easier than that to replace -OH group. MM₁(reacted with one H₂O of surface) surface complex was the most thermodynamically favorable chemi-adsorption mode. The thermodynamically favorable and stability order of PFOS adsorbed on anatase TiO₂ surfaces was H-bonded(hydrogen bonded adsorption)>MM₁(reacted with one H₂O of surface)>BB₁(reacted with two H₂O of surface)>MM₂(reacted with one -OH of surface)>BB₂(reacted with one H₂O and one -OH of surface). Results of bond length analysis indicated that the interaction between H₂O/-OH function group on TiO₂ surface and sulfonate group in PFOS resulted in the formation of moderate intensity hydrogen bond. Charges transferred from PFOS molecule to TiO₂ surface during chemi-adsorption process, leading to the formation of Ti—O—S bond, and transfered electrons in the process were mainly from strong electronegative atoms O and F.

Key words: Density functional theory, Perfluorooctane sulfonate, Anatase, Adsorption structure

CLC Number:

O641
O647

TrendMD:

XUE Qian-Qian, HE Guang-Zhi, XIA Shu-Wei, PAN Gang. Theoretical Studies on Adsorption of PFOS on Anatase TiO₂ Surfaces[J]. Chem. J. Chinese Universities, 2013, 34(7): 1673.

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Theoretical Studies on Adsorption of PFOS on Anatase TiO₂ Surfaces

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