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Mode specific electronic friction in dissociative chemisorption on metal surfaces : H2 on Ag(111)
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Maurer, Reinhard J., Jiang, Bin, Guo, Hua and Tully, John C. (2017) Mode specific electronic friction in dissociative chemisorption on metal surfaces : H2 on Ag(111). Physical Review Letters, 118 . 256001. doi:10.1103/PhysRevLett.118.256001 ISSN 0031-9007.
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Official URL: https://doi.org/10.1103/PhysRevLett.118.256001
Abstract
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on the fly from density functional theory, we find strong mode dependence and a dominance of nonadiabatic energy loss along the bond stretch coordinate for scattering and dissociative chemisorption of
H2 on the Ag(111) surface. Exemplary trajectories with varying initial conditions indicate that this mode specificity translates into modulated energy loss during a dissociative chemisorption event. Despite minor nonadiabatic energy loss of about 5%, the directionality of friction forces induces dynamical steering that affects individual reaction outcomes, specifically for low-incidence energies and vibrationally excited molecules. Mode-specific friction induces enhanced loss of rovibrational rather than translational energy and will be most visible in its effect on final energy distributions in molecular scattering experiments.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Metals -- Surfaces -- Analysis , Molecular dynamics, Density functionals | |||||||||||||||
Journal or Publication Title: | Physical Review Letters | |||||||||||||||
Publisher: | American Physical Society | |||||||||||||||
ISSN: | 0031-9007 | |||||||||||||||
Official Date: | 23 June 2017 | |||||||||||||||
Dates: |
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Volume: | 118 | |||||||||||||||
Article Number: | 256001 | |||||||||||||||
DOI: | 10.1103/PhysRevLett.118.256001 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Date of first compliant deposit: | 7 December 2017 | |||||||||||||||
Date of first compliant Open Access: | 7 December 2017 | |||||||||||||||
RIOXX Funder/Project Grant: |
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Open Access Version: |
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