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• W2041091748 endingPage "689" @default.
• W2041091748 startingPage "679" @default.
• W2041091748 abstract "Periodic, self-consistent DFT-GGA(PW91) calculations are used to study the interaction of hydrogen with different facets of seventeen transition metals—the (100) and (111) facets of face-centered cubic (fcc) metals, the (0001) facet of hexagonal-close packed (hcp) metals, and the (100) and (110) facets of body-centered cubic (bcc) metals. Calculated geometries and binding energies for surface and subsurface hydrogen are reported and are, in general, in good agreement with both previous modeling studies and experimental data. There are significant differences between the binding on the close-packed and more open (100) facets of the same metal. Geometries of subsurface hydrogen on different facets of the same metal are generally similar; however, binding energies of hydrogen in the subsurface of the different facets studied showed significant variation. Formation of surface hydrogen is exothermic with respect to gas-phase H2 on all metals studied with the exception of Ag and Au. For each metal studied, hydrogen in its preferred subsurface state is always less stable than its preferred surface state. The magnitude of the activation energy for hydrogen diffusion from the surface layer into the first subsurface layer is dominated by the difference in the thermodynamic stability of these two states. Diffusion from the first subsurface layer to one layer further into the bulk does not generally have a large thermodynamic barrier but still has a moderate kinetic barrier. Despite the proximity to the metal surface, the activation energy for hydrogen diffusion from the first to the second subsurface layer is generally similar to experimentally-determined activation energies for bulk diffusion found in the literature. There are also some significant differences in the activation energy for hydrogen diffusion into the bulk through different facets of the same metal." @default.
• W2041091748 created "2016-06-24" @default.
• W2041091748 creator A5031537742 @default.
• W2041091748 creator A5031683423 @default.
• W2041091748 creator A5074933544 @default.
• W2041091748 creator A5075673478 @default.
• W2041091748 date "2012-04-01" @default.
• W2041091748 modified "2023-10-17" @default.
• W2041091748 title "Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study" @default.
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