Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study

Wenwen Zhao; Feng Hui Tian; Xiaobin Wang; Linghuan Zhao; Yun Wang; Aiping Fu; Shuping Yuan; Tianshu Chu; Linhua Xia; Jimmy C Yu; Yunbo Duan

doi:10.1016/j.jcis.2014.05.025

Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study

J Colloid Interface Sci. 2014 Sep 15:430:18-23. doi: 10.1016/j.jcis.2014.05.025. Epub 2014 May 23.

Authors

Affiliations

¹ Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China.
² Institute of Computational Science and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China. Electronic address: [email protected].
³ Centre for Clean Environment and Energy, Griffith School of Environment, Griffith University, Gold Coast Campus, Queensland 4222, Australia.
⁴ Department of Chemistry, The Chinese University of Hong Kong, Shatin, NT, Hong Kong Special Administrative Region, China. Electronic address: [email protected].

PMID: 24998049
DOI: 10.1016/j.jcis.2014.05.025

Abstract

In this paper, density functional theory (DFT) calculation was employed to study the adsorption of nitric oxide (NO) on the highly reactive anatase TiO2 (001) surface. For comparison, the adsorption of NO on the (101) surface was also considered. Different from the physical adsorption on the (101) surface, NO molecules are found to chemisorb on the TiO2 (001) surface. The twofold coordinate oxygen atoms (O2c) on the anatase (001) surface are the active sites. Where NO is oxidized into a nitrite species (NO2(-)) trapping efficiently on the surface, with one of the surface Ti5c-O2c bonds adjacent to the adsorption site broken. Our results, therefore, supply a theoretical guidance to remove NO pollutants using highly reactive anatase TiO2 (001) facets.

Keywords: Density functional theory; Highly reactive anatase TiO(2) (001) surface; NO adsorption; Nitrite species (NO(2)(−)); Trapping.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Models, Chemical*
Nitric Oxide / chemistry*
Surface Properties
Titanium / chemistry*

Substances

titanium dioxide
Nitric Oxide
Titanium