A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces
文献类型：期刊论文
| 作者 | Zhao, Yong-Hui; Liu, Jin-Xun; Su, Hai-Yan; Sun, Keju; Li, Wei-Xue |
| 刊名 | chemcatchem
 |
| 出版日期 | 2014-06-01 |
| 卷号 | 6期号:6页码:1755-1762 |
| 关键词 | adsorption cobalt density functional calculations bond energy structure-activity relationships |
| 英文摘要 | step sites over terrace sites have been suggested to be the active sites in many catalytic reactions particularly bond breaking of diatomic molecules. aiming to provide insight into the role of step sites in multiatomic molecules bond breaking reactions and their dependence on catalysts, we present herein a systematic first-principles study of carbon-oxygen bond scission of diatomic co and multiatomic hco and ch3hco on flat and stepped co, rh, and ir surfaces. we find that multiatomic molecules exhibit distinct carbon-oxygen scission activity from diatomic molecules regardless of the metal catalysts (co, rh, and ir) considered: compared to the huge enhancement of step sites for co with a barrier 0.81-1.29 ev lower than that of flat surfaces, the role of step sites for ch3cho is substantially weakened with a barrier 0.11-0.27 ev higher than that of flat surfaces. the reason for this is the change of adsorption configurations on flat surfaces and increase of pauli repulsion on the congested stepped sites for the dissociation of multiatomic molecules. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | generalized gradient approximation ; minimum energy paths ; elastic band method ; co dissociation ; diatomic-molecules ; transition-metals ; saddle-points ; activation ; adsorption ; ru(0001) |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000337689900041 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145492]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yong-Hui,Liu, Jin-Xun,Su, Hai-Yan,et al. A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces[J]. chemcatchem,2014,6(6):1755-1762. |
| APA | Zhao, Yong-Hui,Liu, Jin-Xun,Su, Hai-Yan,Sun, Keju,&Li, Wei-Xue.(2014).A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces.chemcatchem,6(6),1755-1762. |
| MLA | Zhao, Yong-Hui,et al."A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces".chemcatchem 6.6(2014):1755-1762. |
入库方式： OAI收割
来源：大连化学物理研究所
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