Magnesium ion dynamics in Mg(BH4)2(1-x)X2x (X = Cl or AlH4) from first-principles molecular dynamics simulations

Tamio Ikeshoji, Eiji Tsuchida, Shigeyuki Takagi, Motoaki Matsuo, Shin Ichi Orimo

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


We use large-scale first-principles molecular dynamics simulations to find possible ways to make magnesium dication conductors based on Mg(BH 4)2. The Mg atoms are confined in a tetrahedral cage of BH4 groups and coordinated by eight hydrogen atoms from these groups. These Mg atoms do not move outside the cage either in high- or low-temperature phases. After introducing larger-sized AlH-4 anions by substitution of 20% BH-4, the Mg atoms are able to move outside the cage with coordination from hydrogen atoms of BH-4 located outside the cage. Substitution by Cl- and I- anions did not allow large Mg movements.

Original languageEnglish
Pages (from-to)1366-1370
Number of pages5
JournalRSC Advances
Issue number3
Publication statusPublished - 2014

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

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