Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study
文献类型：期刊论文
| 作者 | Liu, Shuping1,2,3; Jin, Peng4; Hao, Ce1; Zhang, Donghui2,3; Yang, Xueming2,3; Chen, Shuling2,3 |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2012-02-01 |
| 卷号 | 258期号:8页码:3980-3985 |
| 关键词 | Density functional computations Oxygen Copper Surface reaction Carbon monoxide Oxidation Chemisorption Dissociation |
| 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. |
| 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 |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000300185800100 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1737]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liu, Shuping,Jin, Peng,Hao, Ce,Zhang, Donghui,Yang, Xueming,&Chen, Shuling.(2012).Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study.APPLIED SURFACE SCIENCE,258(8),3980-3985. |
| MLA | Liu, Shuping,et al."Reaction mechanism for CO oxidation on Cu(3 1 1): A density functional theory study".APPLIED SURFACE SCIENCE 258.8(2012):3980-3985. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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