Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 45, Issue 49, Pages 26321-26333Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.05.097
Keywords
Hydrogen storage; Porous silicon; DFT; Lithium; Beryllium; Palladium
Categories
Funding
- DGTIC-UNAM [LANCAD-UNAM-DGTIC180]
- BEIFI-IPN
- CONACYT
- COFAA-IPN
- [IPN-SIP 2020-2093]
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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. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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