Self-Competitive Adsorption Behavior of Arsenic on the TiO2 Surface

被引:6
作者
Wei, Zhigang [1 ]
Zhou, Zhixin [1 ]
Liu, Yue [1 ]
Chen, Shiyun [1 ]
Wu, Yang [2 ]
Jian, Huixia [1 ]
Pan, Zhanchang [1 ]
Hu, Guanghui [1 ]
机构
[1] Guangdong Univ Technol, Sch Chem Engn & Light Ind, Guangzhou 510006, Peoples R China
[2] Liaoning Univ, Coll Chem, Shenyang 110036, Peoples R China
基金
中国国家自然科学基金;
关键词
RUTILE TIO2; ELECTRONIC-PROPERTIES; TITANIUM-DIOXIDE; ANATASE; 101; WATER; MECHANISM; DFT; OXIDATION; REMOVAL; ENERGY;
D O I
10.1021/acsomega.3c03214
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
TiO2 is a commonly used material to removearsenic fromdrinking water by adsorption as well as photocatalytic oxidation (PCO).In the present paper, arsenic adsorption and PCO at different pH environmentsare studied on the (1 1 0) facet of rutile TiO2 (r-TiO2). A self-competitive adsorption (SCA) behavior of arsenicis observed; i.e., arsenic species compete to adsorb on the surface.Related DFT calculations are carried out to simulate adsorption. SCAbehavior is the key to connecting calculation results with experimentalresults. Furthermore, PCO of arsenite is performed at different pHvalues. Of note, PCO is related to adsorption; namely, the adsorptionprocess determines the whole PCO reaction speed. Therefore, SCA isalso helpful for the PCO reaction. The SCA behavior is useful notonly for arsenic on r-TiO2 but also for arsenic on anataseTiO(2) (a-TiO2). It may be helpful to furtherstudy arsenic adsorption and PCO on other materials such as Fe2O3 and MnO2. The SCA behavior extendsour understanding of arsenic and provides new insights into arsenicremoval and its cycle in nature.
引用
收藏
页码:31201 / 31214
页数:14
相关论文
共 59 条
[1]   Application of numerical basis sets to hydrogen bonded systems: A density functional theory study [J].
Benedek, NA ;
Snook, IK ;
Latham, K ;
Yarovsky, I .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (14)
[2]   TiO2-catalyzed photooxidation of arsenite to arsenate in aqueous samples [J].
Bissen, M ;
Vieillard-Baron, MM ;
Schindelin, AJ ;
Frimmel, FH .
CHEMOSPHERE, 2001, 44 (04) :751-757
[3]   First-principles study of point defects in rutile TiO2-x [J].
Cho, Eunae ;
Han, Seungwu ;
Ahn, Hyo-Shin ;
Lee, Kwang-Ryeol ;
Kim, Seong Keun ;
Hwang, Cheol Seong .
PHYSICAL REVIEW B, 2006, 73 (19)
[4]   Fast calculation of electrostatics in crystals and large molecules [J].
Delley, B .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6107-6110
[5]   The conductor-like screening model for polymers and surfaces [J].
Delley, B .
MOLECULAR SIMULATION, 2006, 32 (02) :117-123
[6]   AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].
DELLEY, B .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517
[7]   From molecules to solids with the DMol3 approach [J].
Delley, B .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) :7756-7764
[8]  
Delley B., 1995, Modern density functional theory: a tool for chemistry, V2, P221, DOI DOI 10.1016/S1380-7323(05)80037-8
[9]   A rapid colorimetric method for measuring arsenic concentrations in groundwater [J].
Dhar, RK ;
Zheng, Y ;
Rubenstone, J ;
van Geen, A .
ANALYTICA CHIMICA ACTA, 2004, 526 (02) :203-209
[10]   The surface science of titanium dioxide [J].
Diebold, U .
SURFACE SCIENCE REPORTS, 2003, 48 (5-8) :53-229