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author:

Gu, Kaixuan (Gu, Kaixuan.) [1] | Li, Chen (Li, Chen.) [2] | Jiang, Bin (Jiang, Bin.) [3] | Lin, Sen (Lin, Sen.) [4] | Guo, Hua (Guo, Hua.) [5]

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Abstract:

Dynamics of the dissociative chemisorption of H2(D2) and the subsequent H∗ (D*) diffusion on the Pt doped Cu(111) surface are investigated using both quasi-classical trajectory (QCT) and ring polymer molecular dynamics (RPMD) approaches. The classical dynamics is also studied with electronic friction to simulate the nonadiabatic interaction with surface electron-hole pairs. These dynamics calculations were made possible by a high-dimensional potential energy surface, machine learned from density functional theory data. It is shown that the diffusion of adsorbed H∗ at moderate temperatures can be largely characterized by classical mechanics, as evidenced by roughly the same diffusion coefficients obtained from QCT and RPMD calculations. In the long-time limit, the diffusion coefficient computed by averaging classical trajectories with electronic friction is in reasonably good agreement with the latest experimental data, underscoring the importance of the nonadiabatic interaction for H∗ diffusion on metal surfaces. © 2022 American Chemical Society. All rights reserved.

Keyword:

Density functional theory Diffusion Friction Hydrogen Molecular dynamics Photodissociation Platinum Potential energy

Community:

  • [ 1 ] [Gu, Kaixuan]Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque; NM; 87131, United States
  • [ 2 ] [Gu, Kaixuan]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 3 ] [Li, Chen]Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China, Anhui, Hefei; 230026, China
  • [ 4 ] [Jiang, Bin]Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China, Anhui, Hefei; 230026, China
  • [ 5 ] [Lin, Sen]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 6 ] [Guo, Hua]Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque; NM; 87131, United States

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Source :

Journal of Physical Chemistry C

ISSN: 1932-7447

Year: 2022

Issue: 40

Volume: 126

Page: 17093-17101

3 . 7

JCR@2022

3 . 3 0 0

JCR@2023

ESI HC Threshold:74

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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