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Ab initio study on hydrogen interaction with calcium decorated silicon carbide nanotube

TitleAb initio study on hydrogen interaction with calcium decorated silicon carbide nanotube
Publication TypeJournal Article
Year of Publication2017
AuthorsGueriba, Jessiel Siaron, Padama Allan Abraham Bu, Villagracia Al Rey, David Melanie, Arboleda Nelson, and Kasai Hideaki
JournalInt. J. Hydrog. Energy
Volume42
Pagination11452–11460
Date Published04/2017
ISSN0360-3199
Keywords1st principles, Density functional theory, dissociative adsorption, electronic-properties, hydrogen storage, metal, Nanotube, pd3ag(111) surface, potential-energy, pt(111) surface, sic nanotubes, storage capacity, walled carbon nanotubes
Abstract

Ab initio study on the viability of calcium decorated silicon carbide nanotube as a hydrogen storage material was conducted. Calcium strongly adsorbs on silicon carbide nanotube (SiCNT) with a significant binding energy of -2.83 eV, thus calcium's low cohesive energy and strong binding with SiCNT may prevent Ca to form clusters with other adsorbates. Bader charge analysis also revealed a charge transfer of 1.45e from Ca to SiCNT resulting to calcium's cationic state, which may induce charge polarization to a nearby molecule such as hydrogen. Hydrogen molecule was then allowed to interact with the calcium adatom where it exhibited charge polarization, induced by the electric field from calcium's positive charge. This resulted to a significant binding energy of -0.22 eV for the first hydrogen molecule. Results reveal that Ca on SiCNT can hold up to 7 hydrogen molecules and can be a promising candidate for a hydrogen storage material. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

DOI10.1016/j.ijhydene.2017.03.057

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