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  Small nuclear quantum effects in scattering of H and D from graphene

Jiang, H., Tao, X., Kammler, M., Ding, F., Wodtke, A., Kandratsenka, A., et al. (2021). Small nuclear quantum effects in scattering of H and D from graphene. Journal of Physical Chemistry Letters, 12(7), 1991-1996. doi:10.1021/acs.jpclett.0c02933.

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3340387.pdf (Publisher version), 2MB
 
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 Creators:
Jiang, H.1, Author              
Tao, X., Author
Kammler, M.1, Author              
Ding, F., Author
Wodtke, A.2, Author              
Kandratsenka, A.1, Author              
Miller III, T. F. , Author
Bünermann, O.1, Author              
Affiliations:
1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              
2Department of Dynamics at Surfaces, MPI for biophysical chemistry, Max Planck Society, ou_578600              

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Free keywords: Scattering, Energy, Adsorption, Mathematical methods, Two dimensional materials
 Abstract: We study nuclear quantum effects in H/D sticking to graphene, comparing scattering experiments at near-zero coverage with classical, quantized, and transition-state calculations. The experiment shows H/D sticking probabilities that are indistinguishable from one another and markedly smaller than those expected from a consideration of zero-point energy shifts of the chemisorption transition state. Inclusion of dynamical effects and vibrational anharmonicity via ring-polymer molecular dynamics (RPMD) yields results that are in good agreement with the experimental results. RPMD also reveals that nuclear quantum effects, while modest, arise primarily from carbon and not from H/D motion, confirming the importance of a C atom rehybridization mechanism associated with H/D sticking on graphene.

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Language(s): eng - English
 Dates: 2021-02-172021-02-25
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.0c02933
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Title: Journal of Physical Chemistry Letters
Source Genre: Journal
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Pages: - Volume / Issue: 12 (7) Sequence Number: - Start / End Page: 1991 - 1996 Identifier: -