Theoretical exploration of MgH2 and graphene nano-flakes in cyclohexane: proposing a new perspective toward functional hydrogen storage material

Runze Liu; Yinghe Zhao; Tianshu Chu

doi:10.1039/C4CC09424G

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Theoretical exploration of MgH₂ and graphene nano-flakes in cyclohexane: proposing a new perspective toward functional hydrogen storage material†

Runze Liu,‡^a Yinghe Zhao ‡^b and Tianshu Chu*^ac

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* Corresponding authors

^a State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academic of Sciences, Dalian 116023, P. R. China
E-mail: tschu@dicp.ac.cn, tschu008@163.com

^b Institute of Theoretical Chemistry, Jilin University, Changchun 130012, P. R. China

^c Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071, China

Abstract

We studied the reaction mechanism of di-n-butylmagnesium decomposing into MgH₂ in cyclohexane, and found a new route easier than famous β-hydride elimination. Further, we explored the dynamic behavior of graphene nano-flakes and MgH₂ in cyclohexane, and gained new insights for efficient hydrogen storage material preparation.

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Article information

DOI: https://doi.org/10.1039/C4CC09424G
Article type: Communication
Submitted: 25 Nov 2014
Accepted: 01 Jan 2015
First published: 01 Jan 2015

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Chem. Commun., 2015,51, 2429-2432

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Theoretical exploration of MgH₂ and graphene nano-flakes in cyclohexane: proposing a new perspective toward functional hydrogen storage material

R. Liu, Y. Zhao and T. Chu, Chem. Commun., 2015, 51, 2429 DOI: 10.1039/C4CC09424G

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