The adsorption of phosphate on hydroxylated alpha-SiO2 (001) surface and influence of typical anions: A theoretical study

被引：28
作者：
Ji, Wenchao [1 ,2 ]
Tang, Qingli [2 ]
Shen, Zhemin [2 ]
Fan, Maohong [3 ,4 ]
Li, Feiyue [1 ]
机构：
[1] Anhui Sci & Technol Univ, Dept Resource & Environm, Fengyang 233100, Peoples R China
[2] Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, Shanghai 200240, Peoples R China
[3] Univ Wyoming, Dept Chem & Petr Engn, Laramie, WY 82071 USA
[4] Georgia Inst Technol, Sch Civil & Environm Enginee1ring, Atlanta, GA 30332 USA
来源：
APPLIED SURFACE SCIENCE | 2020年 / 501卷
基金：
中国国家自然科学基金;
关键词：
Phosphate; Adsorption; Hydroxylated alpha-SiO2; Competitive adsorption; DFT; AQUEOUS-SOLUTION; PH-DEPENDENCE; WASTE-WATER; REMOVAL; EUTROPHICATION; RETENTION; BENTONITE; EFFICIENT; MEDIA; IONS;
D O I：
10.1016/j.apsusc.2019.144233
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Silica, an abundance natural geologic minerals material, has a great potential for phosphate removal. The adsorption mechanism of phosphate on hydroxylated alpha-SiO2 surface, as well as the influence of typical coexisting anions (Cl-, F-, SO42- and NO3) towards phosphate removal were investigated by density function theory (DFT) calculations. The results showed that phosphate preferred to adsorb on the R-hollow 01-02 site with significant surface structure change. This process was exothermic with adsorption energy of 317.657 kJ/mol. About 0.480e was transferred from H2PO4- to hydroxylated alpha-SiO2 (0 0 1) surface. The partial density of states (PDOS) analysis indicated that H2PO4- electrons distribution shifted to lower energy area with small peak values after adsorption. All typical anions considered were readily adsorbed on hydroxylated alpha-SiO2 (0 0 1) surface with chemical adsorption higher than 237.778 kJ/mol. Coadsorption results showed that Cl-, F-, SO42- can weaken the adsorption of H2PO4- except for NO3-. The interaction between Cl-/H2PO4, F-/H2PO4, SO42-/H2PO4- , NO3-/H2PO4- and surface was chemical adsorption. The hydroxylated alpha-SiO2 had high selectivity towards H2PO4- adsorption among other coexisting anions. The reactivity of adsorption was identified accurately by Fukui functions analysis. These findings will broaden and deepen the understanding of phosphate removal by natural minerals.
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页数：9
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