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- W3045947479 endingPage "26333" @default.
- W3045947479 startingPage "26321" @default.
- W3045947479 abstract "There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon—preventing the adverse effects of clusterization—while beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms." @default.
- W3045947479 created "2020-08-03" @default.
- W3045947479 creator A5014802007 @default.
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- W3045947479 creator A5054412068 @default.
- W3045947479 creator A5079696827 @default.
- W3045947479 creator A5091655971 @default.
- W3045947479 date "2020-10-01" @default.
- W3045947479 modified "2023-10-02" @default.
- W3045947479 title "Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage" @default.
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