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- W2316881505 startingPage "11704" @default.
- W2316881505 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." @default.
- W2316881505 created "2016-06-24" @default.
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- W2316881505 date "2014-05-20" @default.
- W2316881505 modified "2023-10-04" @default.
- W2316881505 title "Comparative Theoretical Study of H<sub>2</sub> Eley–Rideal Recombination Dynamics on W(100) and W(110)" @default.
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- W2316881505 doi "https://doi.org/10.1021/jp501679n" @default.
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