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Enhancing hydrogen storage capacity of pyridine-based metal organic framework

Bora, Pankaj Lochan and Singh, Abhishek K (2014) Enhancing hydrogen storage capacity of pyridine-based metal organic framework. In: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39 (17). pp. 9293-9299.

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Official URL: http://dx.doi.org/10.1016/j.ijhydene.2014.04.060

Abstract

Using first principles calculations, we show that the storage capacity as well as desorption temperature of MOFs can be significantly enhanced by decorating pyridine (a common linker in MOFs) by metal atoms. The storage capacity of metal-pyridine complexes are found to be dependent on the type of decorating metal atom. Among the 3d transition metal atoms, Sc turns out to be the most efficient storing unto four H-2 molecules. Most importantly, Sc does not suffer dimerisation on the surface of pyridine, keeping the storage capacity of every metal atom intact. Based on these findings, we propose a metal-decorated pyridine-based MOFs, which has potential to meet the required H-2 storage capacity for vehicular usage. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

Item Type: Journal Article
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; Metal-pyridine complex; Density functional theory; MOFs
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Depositing User: Id for Latest eprints
Date Deposited: 17 Jul 2014 05:48
Last Modified: 17 Jul 2014 05:48
URI: http://eprints.iisc.ac.in/id/eprint/49413

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