Remarkable enhancement in hydrogen storage on free-standing Ti3B and BC3 supported Ti-3 clusters

Bora, Pankaj Lochan and Ahmad, Rafia and Singh, Abhishek K (2015) Remarkable enhancement in hydrogen storage on free-standing Ti3B and BC3 supported Ti-3 clusters. In: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 40 (2). pp. 1054-1061.

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Abstract

Hydrogen storage capacity of Tin-1B (n = 3-7) clusters is studied and compared with that of the pristine Ti-n (n = 3-7), using density functional theory (DFT) based calculations. Among these clusters, Ti3B shows the most significant enhancement in the storage capacity by adsorbing 12 H-2, out of which three are dissociated and the other nine are stored as dihydrogen via Kubas-interaction. The best storage in Ti3B is owed to a large charge transfer from Ti to B along with the largest distance of Ti empty d-states above the Fermi level, which is a distinct feature of this particular cluster. Furthermore, the effect of substrates on the storage capacity of Ti3B was assessed by calculating the number of adsorbed H-2 on Ti-3 cluster anchored onto B atoms in the B-doped graphene, BC3, and BN substrates. Similar to free-standing Ti3B, Ti-3 anchored onto boron atom in BC3, stores nine di-hydrogen via Kubas interaction, at the same time eliminating the total number of non-useful dissociated hydrogen. Gibbs energy of adsorption as a function of H-2 partial pressure, indicated that at 250 K and 300 K the di-hydrogens on Ti-3@BC3 adsorb and desorb at ambient pressures. Importantly, Ti-3@BC3 avoids the clustering, hence meeting the criteria for efficient and reversible hydrogen storage media. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

Item Type:	Journal Article
Publication:	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Publisher:	PERGAMON-ELSEVIER SCIENCE LTD
Additional Information:	Copyright for this article belongs to the PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
Keywords:	Hydrogen storage; Ti-B clusters; Density functional theory; Ti clusters on BC3
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	19 Mar 2015 12:08
Last Modified:	19 Mar 2015 12:08
URI:	http://eprints.iisc.ac.in/id/eprint/51050

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