Paper Title:
Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO2 Anatase (1 0 1) Surface
  Abstract

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

  Info
Periodical
Advanced Materials Research (Volumes 233-235)
Edited by
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
Pages
491-494
DOI
10.4028/www.scientific.net/AMR.233-235.491
Citation
L. Yu, Y. Liu, Z. G. Wei, G. Q. Diao, M. Sun, Q. Yu, "Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO2 Anatase (1 0 1) Surface", Advanced Materials Research, Vols. 233-235, pp. 491-494, 2011
Online since
May 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Xiao Li Xiong, Chen Bin Shao
Abstract:The potential to remove xylenol orange (XO) from aqueous solutions through adsorption on γ-cyclodextrin-grafted carboxymethyl cellulose...
1180
Authors: Shu He Tang, Jing Ping Wang, Yu Feng Sun, Nan Nan Dai
Chapter 1: Environmental Chemistry and Biology
Abstract:Two kinds of hypercrosslinked resin ZH-01 and ZH-03 were prepared in this study. Experimental investigations were conducted to study the...
298
Authors: Wei Zhao, Qing Yuan Meng
Chapter 7: Physics and Chemistry Materials and Technology
Abstract:The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles...
870