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题名: Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces
作者: Lozano, A.1, 2;  Shen, X. J.3, 4, 5;  Moiraghi, R.1, 2;  Dong, W.3;  Busnengo, H. F.1, 2
关键词: Methane ;  Surfaces ;  Molecular dynamics ;  Adsorption ;  Reactive force fields ;  Bond selectivity
刊名: SURFACE SCIENCE
发表日期: 2015-10-01
DOI: 10.1016/j.susc.2015.04.002
卷: 640, 页:25-35
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Condensed Matter
研究领域[WOS]: Chemistry ;  Physics
英文摘要: In this paper we discuss several aspects of methane reactive sticking on Pt(111) in the light of supersonic molecular beam experiments (including state-resolved measurements) and quasi-classical trajectory calculations based on an accurate reaction specific reactive force field constructed from Density Functional Theory (DFT) data. With the aim of understanding the origin of the full bond selectivity recently achieved experimentally and to predict how selectivity depends on the collision conditions, we discuss in detail, the role of initial translational and (mode-specific) vibrational energy of CH4 and all its deuterated isotopomers, as well as surface temperature effects. Last but not least, the systematic and detailed theoretical analysis presented here serves as an illustration of the possibilities and usefulness of accurate reaction specific reactive force fields built from DFT data. This approach allows investigating dynamical aspects of the interaction of polyatomic molecules on surfaces through quasi-classical trajectory calculations accounting for the full dimensionality of the system (including both molecular and surface degrees of freedom): something that a few years ago was just a dream for the gas-surface dynamics community. (C) 2015 Elsevier B.V. All rights reserved.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  WAVE BASIS-SET ;  DISSOCIATIVE CHEMISORPTION ;  MOLECULAR-DYNAMICS ;  CH4 DISSOCIATION ;  HYDROGEN DISSOCIATION ;  DIATOMIC-MOLECULES ;  QUANTUM DYNAMICS ;  VAPOR-DEPOSITION ;  SOLID-SURFACE
语种: 英语
WOS记录号: WOS:000359167800005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146441
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Consejo Nacl Invest Cient & Tecn, Inst Fsica Rosario, Grp Fisicoqum Interfases & Nanoestruct, RA-2000 Rosario, Argentina
2.Univ Nacl Rosario, RA-2000 Rosario, Argentina
3.Ecole Normale Super Lyon, UMR CNRS 5182, Chim Lab, F-69364 Lyon 07, France
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Lozano, A.,Shen, X. J.,Moiraghi, R.,et al. Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces[J]. SURFACE SCIENCE,2015,640:25-35.
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