Adsorption and Diffusion of Hydrogen on Low-Index (110) and (111) Surfaces of Aluminum
Autor: | T. N. Genarova, A. L. Zaitsev |
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Rok vydání: | 2018 |
Předmět: |
Materials science
Hydrogen Exothermic process General Engineering chemistry.chemical_element 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic diffusion Tetragonal crystal system Adsorption chemistry Chemical physics 0103 physical sciences Crystallite Diffusion (business) 010306 general physics 0210 nano-technology Atomic spacing |
Zdroj: | Journal of Engineering Physics and Thermophysics. 91:1603-1616 |
ISSN: | 1573-871X 1062-0125 |
DOI: | 10.1007/s10891-018-1899-4 |
Popis: | By the density-functional method, the authors have considered the energetics of adsorption and diffusion of a hydrogen molecule into atomically thin aluminum plates with body-centered tetragonal and rhombohedral crystallite structures bounded by the (110) and (111) surfaces, and also geometric configurations of surface aluminum hydrides. It has been shown that physical adsorption of H2 molecules on the Al(110) and Al(111) surfaces is a weak exothermic process. Polarization and deformation due to the physical adsorption lead to a certain increase in the H–H interatomic spacing (0.734 A). The diffusion of the hydrogen atoms into body-centered tetragonal and rhombohedral plates tends to increase the system's energy. It has been found that hydrogen diffuses most easily through the Al(110) surface; in atomic diffusion through the subsurface layer, the energy grows up to 1.1 eV. A stable energy state is attained due to the formation of a tetrahedral hydrogen complex. |
Databáze: | OpenAIRE |
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