title: Theoretical exploration of MgH2 and graphene nano-flakes in cyclohexane: proposing a new perspective toward functional hydrogen storage material.
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.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academic of Sciences, Dalian 116023, P. R. China. tschu@dicp.ac.cn tschu008@163.com.
authors.forename: Runze
authors.initials: R
authors.lastname: Liu
authors.forename: Yinghe
authors.initials: Y
authors.lastname: Zhao
authors.forename: Tianshu
authors.initials: T
authors.lastname: Chu