Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties

Igor A. Baburin; Bassem Assfour; Gotthard Seifert; Stefano Leoni

doi:10.1039/C0DT01441A

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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties†

Igor A. Baburin,^ab Bassem Assfour,^b Gotthard Seifert*^b and Stefano Leoni*^ab

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* Corresponding authors

^a Max-Planck-Institut für chemische Physik fester Stoffe, Nöthnitzer Strasse 40, Dresden, Germany
E-mail: leoni@cpfs.mpg.de

^b Physikalische Chemie, Technische Universität Dresden, Bergstrasse 66b, Dresden, Germany
E-mail: Gotthard.Seifert@chemie.tu-dresden.de, Stefano.Leoni@chemie.tu-dresden.de

Abstract

The topological diversity of lithium-boron imidazolates LiB(imid)₄ was studied by combining topological enumeration and ab initio DFT calculations. The structures based on zeolitic rho, gme and fau nets are shown to be stable and have high total hydrogen uptake (6.9–7.8 wt.%) comparable with that of MOF-177.

This article is part of the themed collection: Contributions of inorganic chemistry to energy research

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DOI: https://doi.org/10.1039/C0DT01441A
Article type: Communication
Submitted: 01 Jun 2010
Accepted: 12 Nov 2010
First published: 02 Dec 2010

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Dalton Trans., 2011,40, 3796-3798

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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties

I. A. Baburin, B. Assfour, G. Seifert and S. Leoni, Dalton Trans., 2011, 40, 3796 DOI: 10.1039/C0DT01441A

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Dalton Transactions

Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties†

Abstract

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Polymorphs of lithium-boron imidazolates: energy landscape and hydrogen storage properties

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