Adsorption of CO on Rutile TiO2 (110)-1 x 1 Surface with Preadsorbed O Adatoms

被引：39

作者：

Wang, Zhuo ^{[1
]}

Zhao, Yan ^{[1
]}

Cui, Xuefeng ^{[1
]}

Tan, Shijing ^{[1
]}

Zhao, Aidi ^{[1
]}

Wang, Bing ^{[1
]}

Yang, Jinlong ^{[1
]}

Hou, J. G. ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 42期

关键词：

INITIO MOLECULAR-DYNAMICS; SCANNING-TUNNELING-MICROSCOPY; CARBON-MONOXIDE OXIDATION; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; SUPPORTED GOLD CATALYSTS; AUGMENTED-WAVE METHOD; TIO2(110) SURFACE; OXYGEN VACANCIES; BASIS-SET;

D O I：

10.1021/jp1059165

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：

We report the investigation on the adsorption behaviors of CO on the rutile TiO2(110)-1 x 1 surface with preadsorbed O adatoms using scanning tunneling microscopy (STM) joint with density functional theory (DFT) calculations. The STM experimental results show that the diffusive CO molecules tend to adsorb at the site close to the O adatoms, forming CO-O and CO-O-CO complexes. These complexes are quite stable against the high bias voltages and UV illumination. DFT calculations give an activation energy barrier of 0.56 eV for CO oxidation through the CO-O complex to produce CO2. Our experimental and theoretical results both indicate that the dissociative O-2, that is, the O adatoms on TO4+, may not be directly responsible for the catalytic oxidation at low temperature.

引用

页码：18222 / 18227

页数：6

共 69 条

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