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

被引：22

作者：

Zhao, Wenwen ^{[1
]}

Tian, Feng Hui ^{[1
]}

Wang, Xiaobin ^{[1
]}

Zhao, Linghuan ^{[1
]}

Wang, Yun ^{[2
]}

Fu, Aiping ^{[1
]}

Yuan, Shuping ^{[1
]}

Chu, Tianshu ^{[1
]}

Xia, Linhua ^{[1
]}

Yu, Jimmy C. ^{[3
]}

Duan, Yunbo ^{[1
]}

机构：

[1] Qingdao Univ, Inst Computat Sci & Engn, Lab New Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Peoples R China

[2] Griffith Univ, Griffith Sch Environm, Ctr Clean Environm & Energy, Gold Coast Campus, Qld 4222, Australia

[3] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China

来源：

JOURNAL OF COLLOID AND INTERFACE SCIENCE | 2014年 / 430卷

关键词：

NO adsorption; Highly reactive anatase TiO2 (001) surface; Density functional theory; Nitrite species (NO2-); Trapping; PHOTOCATALYTIC OXIDATION; TITANIUM-DIOXIDE; NITROGEN-OXIDES; TIO2(110) SURFACE; NO OXIDATION; ADSORPTION; FACETS; MOLECULES; RUTILE; FILMS;

D O I：

10.1016/j.jcis.2014.05.025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 Ti-5c-O-2c 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. (C) 2014 Elsevier Inc. All rights reserved.

引用

页码：18 / 23

页数：6

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