Hydrogen storage in the manganese containing metal-organic framework MOF-73

Rydén, J, Öberg, S, Heggie, M, Rayson, M and Briddon, P (2013) Hydrogen storage in the manganese containing metal-organic framework MOF-73 Microporous and Mesoporous Materials, 165. pp. 205-209.

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Abstract

Calculations have been performed to investigate the possibility for hydrogen adsorption in the manganese containing metal-organic framework MOF-73. A supercell of 348 atoms in total were employed and the computer code Aimpro with the LDA functional PW92 was used to relax the different structures in the study. The results clearly show that MOF-73 is a suitable candidate for hydrogen storage since the coordination/binding energy for a hydrogen molecule to the MOF structure falls in the range of a few tens of kJ mol -1. © 2012 Elsevier Inc. All rights reserved.

Item Type:	Article
Authors :	Name Email ORCID Rydén, J Öberg, S Heggie, M m.heggie@surrey.ac.uk Rayson, M Briddon, P
Date :	1 January 2013
DOI :	10.1016/j.micromeso.2012.08.024
Depositing User :	Symplectic Elements
Date Deposited :	17 May 2017 12:42
Last Modified :	17 May 2017 12:42
URI:	http://epubs.surrey.ac.uk/id/eprint/836419

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