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Nuclear Quantum Effects in Scattering of H and D from Graphene

Jiang, Hongyan and Tao, Xuecheng and Kammler, Marvin and Ding, Feizhi and Wodtke, Alec M. and Kandratsenka, Alexander and Miller, Thomas F., III and Bünermann, Oliver (2020) Nuclear Quantum Effects in Scattering of H and D from Graphene. . (Unpublished)

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We present a detailed study of the nuclear quantum effects in H/D sticking to graphene, comparing classical, quantum and mixed quantum/classical simulations to results of scattering experiments. Agreement with experimentally derived sticking probabilities is improved when nuclear quantum effects are included using ring polymer molecular dynamics. Specifically, the quantum motion of the carbon atoms enhances sticking, showing that an accurate description of graphene phonons is important to capturing the adsorption dynamics. We also find an inverse H/D isotope effect arising from Newtonian mechanics.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription Paper
Jiang, Hongyan0000-0003-3559-2774
Tao, Xuecheng0000-0003-2907-3839
Wodtke, Alec M.0000-0002-6509-2183
Kandratsenka, Alexander0000-0003-2132-1957
Miller, Thomas F., III0000-0002-1882-5380
Bünermann, Oliver0000-0001-9837-6548
Additional Information:X.T. acknowledges support from the Department of Dynamics at Surfaces at the MPI for Biophysical Chemistry and ICASEC at University of Goettingen during the visit. HJ, OB and AMW acknowledge support the from the SFB1073 under project A04, from the Deutsche Forschungsgemeinschaft (DFG) and financial support from the Ministerium fr Wissenschaft und Kultur (MWK) Niedersachsen, and the Volkswagenstiftung under Grant No. INST 186/902-1 to build the experimental apparatus. AMW, MK and AK also acknowledge the Max Planck Society for the Advancement of Science. F.D. and T.F.M. acknowledge that this material is based on work performed by the Joint Center for Artificial Photosynthesis, a U.S. Department of Energy (DOE) Energy Innovation Hub, supported through the Office of Science of the DOE under award de-sc0004993; and X.T. and T.F.M. acknowledge support from the DOE (award desc0019390). We thank Dan Auerbach and Dirk Schwarzer for helpful discussions. H.J. and X.T. contributed equally to this work.
Funding AgencyGrant Number
Deutsche Forschungsgemeinschaft (DFG)SFB1073
Ministerium fr Wissenschaft und Kultur (MWK)UNSPECIFIED
VolkswagenstiftungINST 186/902-1
Max Planck SocietyUNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-SC0019390
Record Number:CaltechAUTHORS:20210929-230209364
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:111108
Deposited By: Tony Diaz
Deposited On:04 Oct 2021 19:05
Last Modified:04 Oct 2021 20:33

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