中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study
作者: Liu, Shuping1, 2, 3;  Jin, Peng4;  Hao, Ce1;  Zhang, Donghui2, 3;  Yang, Xueming2, 3;  Chen, Shuling2, 3
关键词: Density functional computations ;  Oxygen ;  Copper ;  Surface reaction ;  Carbon monoxide ;  Oxidation ;  Chemisorption ;  Dissociation
刊名: APPLIED SURFACE SCIENCE
发表日期: 2012-02-01
DOI: 10.1016/j.apsusc.2011.12.078
卷: 258, 期:8, 页:3980-3985
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Materials Science, Coatings & Films ;  Physics, Applied ;  Physics, Condensed Matter
研究领域[WOS]: Chemistry ;  Materials Science ;  Physics
英文摘要: The microscopic reaction mechanism for CO oxidation on Cu(311) surface has been investigated by means of comprehensive density functional theory (DFT) calculations. The elementary steps studied include O-2 adsorption and dissociation, dissociated O atom adsorption and diffusion, as well as CO adsorption and oxidation on the metal. Our results reveal that O-2 is considerably reactive on the Cu(311) surface and will spontaneously dissociate at several adsorption states, which process are highly dependent on the orientation and site of the adsorbed oxygen molecule. The dissociated O atom may likely diffuse via inner terrace sites or from a terrace site to a step site due to the low barriers. Furthermore, we find that the energetically most favorable site for CO molecule on Cu(311) is the step edge site. According to our calculations, the reaction barrier of CO + O --> CO2 is about 0.3 eV lower in energy than that of CO + O-2 --> CO2 + O, suggesting the former mechanism play a main role in CO oxidation on the Cu(311) surface. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: AUGMENTED-WAVE METHOD ;  MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  LOW-TEMPERATURES ;  CU(001) SURFACE ;  CARBON-MONOXIDE ;  METAL-SURFACES ;  SADDLE-POINTS ;  CU(110) ;  OXYGEN
语种: 英语
WOS记录号: WOS:000300185800100
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143148
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China

Recommended Citation:
Liu, Shuping,Jin, Peng,Hao, Ce,et al. Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study[J]. APPLIED SURFACE SCIENCE,2012,258(8):3980-3985.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liu, Shuping]'s Articles
 [Jin, Peng]'s Articles
 [Hao, Ce]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liu, Shuping]‘s Articles
 [Jin, Peng]‘s Articles
 [Hao, Ce]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace