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Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces
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
2015-10-01
DOI10.1016/j.susc.2015.04.002
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
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
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.
语种英语
WOS记录号WOS:000359167800005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146441
专题中国科学院大连化学物理研究所
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
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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.
APA Lozano, A.,Shen, X. J.,Moiraghi, R.,Dong, W.,&Busnengo, H. F..(2015).Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces.SURFACE SCIENCE,640,25-35.
MLA Lozano, A.,et al."Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces".SURFACE SCIENCE 640(2015):25-35.
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