Adsorption CO2 on the perfect and oxygen vacancy defect surfaces of anatase TiO2 and its photocatalytic mechanism of conversion to CO

被引：116

作者：

Pipornpong, Waranyu ^{[1
]}

Wanbayor, Raina ^{[1
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Dept Chem, Fac Sci, Bangkok 10330, Thailand

来源：

APPLIED SURFACE SCIENCE | 2011年 / 257卷 / 24期

关键词：

Carbon dioxide; Carbon monoxide; Physisorption and chemisorption; Perfect anatase; Oxygen vacancy defect surface; Photocatalyst; TiO2; DFT; NANOTUBE-ARRAYS; PHOTOINDUCED ACTIVATION; SOLAR-CELLS; THIN-FILMS; HYDROGEN; FABRICATION; SENSOR;

D O I：

10.1016/j.apsusc.2011.06.013

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：

The adsorption energies for physisorption and the most stable chemisorption of CO2 on the neutral charge of perfect anatase [TiO2] (0 0 1) are -9.03 and -24.66 kcal/mol on the spin-unpolarized and -12.98 and -26.19 kcal/mol on the spin-polarized surface. The small activation barriers of 1.67 kcal/mol on the spin-unpolarized surface and of 6.66 kcal/mol on the spin-unpolarized surface were obtained. The adsorption mechanism of CO2 on the oxygen vacancy defect [TiO2 + V-O] surface of anatase TiO2 using density functional theory calculations was investigated. The energetically preferred conversion of CO2 to CO was found either on the spin-unpolarized or spin-polarized surfaces of oxygen vacancy defect surface [TiO2 + V-O] as photocatalyst. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：10322 / 10328

页数：7

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