DICP OpenIR
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
KeywordMethane Surfaces Molecular Dynamics Adsorption Reactive Force Fields Bond Selectivity
Source PublicationSURFACE SCIENCE
2015-10-01
DOI10.1016/j.susc.2015.04.002
Volume640Pages:25-35
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Condensed Matter
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; WAVE BASIS-SET ; DISSOCIATIVE CHEMISORPTION ; MOLECULAR-DYNAMICS ; CH4 DISSOCIATION ; HYDROGEN DISSOCIATION ; DIATOMIC-MOLECULES ; QUANTUM DYNAMICS ; VAPOR-DEPOSITION ; SOLID-SURFACE
AbstractIn 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.
Language英语
WOS IDWOS:000359167800005
Citation statistics
Cited Times:24[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146441
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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