Comparative Theoretical Study of H₂ Eley-Rideal Recombination Dynamics on W(100) and W(110)

Abstract

Quasiclassical molecular dynamics simulations are performed to study the Eley-Rideal recombination of H2 on two crystallographic planes of tungsten. Potential energy surfaces, based on density functional theory, are used to describe the H+H/W(100, 110) interactions. The calculations are carried out within the single adsorbate limit under normal incidence of the impinging H atoms. The influence of the crystallographic anisotropy on reaction cross sections and energy distribution of the formed molecules is analyzed in detail. Despite some discrepancies in the dynamics of recombination between W(100) and W(110) surfaces, translational, rotational, and vibrational energies of the formed molecules do not depend significantly on surface symmetry. Vibrational distribution of formed H2 molecules are found in good agreement with experiments.

Department(s)

Chemistry

International Standard Serial Number (ISSN)

1932-7447; 1932-7455

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

©2014 American Chemical Society (ACS), All rights reserved.

Publication Date

05 Jun 2014

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