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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] (Scholars:林森) | Guo, Hua (Guo, Hua.) [5]

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EI Scopus SCIE

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.

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  • [ 1 ] [Gu, Kaixuan]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
  • [ 2 ] [Guo, Hua]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
  • [ 3 ] [Gu, Kaixuan]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350002, Peoples R China
  • [ 4 ] [Lin, Sen]Fuzhou Univ, State Key Lab Photocatalysis Energy & Environm, Coll Chem, Fuzhou 350002, Peoples R China
  • [ 5 ] [Li, Chen]Univ Sci & Technol China, Dept Chem Phys, Sch Chem & Mat Sci, Hefei 230026, Anhui, Peoples R China
  • [ 6 ] [Jiang, Bin]Univ Sci & Technol China, Dept Chem Phys, Sch Chem & Mat Sci, Hefei 230026, Anhui, Peoples R China

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JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2022

3 . 7

JCR@2022

3 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:74

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 8

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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