A density functional theory study of formaldehyde adsorption and oxidation on CeO2(111) surface

被引：65

作者：

Teng, Bo-Tao ^{[1
]}

Jiang, Shi-Yu ^{[1
]}

Yang, Zong-Xian ^{[2
]}

Luo, Meng-Fei ^{[1
]}

Lan, You-Zhao ^{[1
]}

机构：

[1] Zhejiang Normal Univ, Zhejiang Key Lab React Chem Solid Surfaces, Inst Phys Chem, Jinhua 321004, Zhejiang, Peoples R China

[2] Henan Normal Univ, Coll Phys & Informat Engn, Xinxiang 453007, Henan, Peoples R China

来源：

SURFACE SCIENCE | 2010年 / 604卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Ceria; Formaldehyde; Density functional theory; Bond rupture; Oxidation; Oxygen vacancy; ELASTIC BAND METHOD; MIXED-METAL OXIDES; CO ADSORPTION; ELECTRONIC-STRUCTURE; CERIA SURFACES; CEO2; SURFACES; GOLD CATALYST; OXYGEN; ENERGY; DECOMPOSITION;

D O I：

10.1016/j.susc.2009.10.024

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 effects of different oxygen species and vacancies on the adsorption and oxidation of formaldehyde over CeO2(1 1 1) surface were systematically investigated by using density functional theory (DFT) method. On the stoichiometric CeO2(1 1 1) surface, the C-H bond rupture barriers of chemisorbed formaldehyde are much higher than that of formaldehyde desorption. Oil the reduced CeO2(1 1 1) surface, the energy barriers of C-H bond ruptures are less than those on the stoichiometric CeO2(1 1 1) Surface If the C-H bond rupture Occurs, CO and H-2 form quickly with low energy barriers When O-2 adsorbs on the reduced (1 1 1) surface (O-2/O-v species), the C-H bond rupture barriers of formaldehyde are greatly reduced in comparison with those on the stoichiometric CeO2(1 1 1) Surface If O-2 adsorbs on oxygen vacancy at sub-layer surface, its oxidative roles on formaldehyde are much similar to that of O-2/O-v species. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：68 / 78

页数：11

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