title: Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study.
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.
authors.affiliation: 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.
authors.forename: Wenwen
authors.initials: W
authors.lastname: Zhao
authors.affiliation: 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: tfh@qdu.edu.cn.
authors.forename: Feng Hui
authors.initials: FH
authors.lastname: Tian
authors.affiliation: 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.
authors.forename: Xiaobin
authors.initials: X
authors.lastname: Wang
authors.affiliation: 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.
authors.forename: Linghuan
authors.initials: L
authors.lastname: Zhao
authors.affiliation: Centre for Clean Environment and Energy, Griffith School of Environment, Griffith University, Gold Coast Campus, Queensland 4222, Australia.
authors.forename: Yun
authors.initials: Y
authors.lastname: Wang
authors.affiliation: 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.
authors.forename: Aiping
authors.initials: A
authors.lastname: Fu
authors.affiliation: 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.
authors.forename: Shuping
authors.initials: S
authors.lastname: Yuan
authors.affiliation: 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.
authors.forename: Tianshu
authors.initials: T
authors.lastname: Chu
authors.affiliation: 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.
authors.forename: Linhua
authors.initials: L
authors.lastname: Xia
authors.affiliation: Department of Chemistry, The Chinese University of Hong Kong, Shatin, NT, Hong Kong Special Administrative Region, China. Electronic address: jimyu@cuhk.edu.hk.
authors.forename: Jimmy C
authors.initials: JC
authors.lastname: Yu
authors.affiliation: 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.
authors.forename: Yunbo
authors.initials: Y
authors.lastname: Duan
mesh_terms: D000327:Adsorption; D008956:Models, Chemical; D009569:Nitric Oxide / Q000737:chemistry*; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*
chemical_list: C009495:titanium dioxide; D009569:Nitric Oxide; D014025:Titanium
keywords: Density functional theory; Highly reactive anatase TiO(2) (001) surface; NO adsorption; Nitrite species (NO(2)(−)); Trapping