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Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study.
Zhao, Wenwen; Tian, Feng Hui; Wang, Xiaobin; Zhao, Linghuan; Wang, Yun; Fu, Aiping; Yuan, Shuping; Chu, Tianshu; Xia, Linhua; Yu, Jimmy C; Duan, Yunbo.
Afiliación
  • Zhao W; 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.
  • Tian FH; 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.
  • Wang X; 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.
  • Zhao L; 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.
  • Wang Y; Centre for Clean Environment and Energy, Griffith School of Environment, Griffith University, Gold Coast Campus, Queensland 4222, Australia.
  • Fu A; 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.
  • Yuan S; 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.
  • Chu T; 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.
  • Xia L; 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.
  • Yu JC; Department of Chemistry, The Chinese University of Hong Kong, Shatin, NT, Hong Kong Special Administrative Region, China. Electronic address: jimyu@cuhk.edu.hk.
  • Duan Y; 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.
J Colloid Interface Sci ; 430: 18-23, 2014 Sep 15.
Article en En | MEDLINE | ID: mdl-24998049
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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Titanio / Modelos Químicos / Óxido Nítrico Idioma: En Revista: J Colloid Interface Sci Año: 2014 Tipo del documento: Article País de afiliación: China
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Titanio / Modelos Químicos / Óxido Nítrico Idioma: En Revista: J Colloid Interface Sci Año: 2014 Tipo del documento: Article País de afiliación: China