Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory


Emdadi A., Demir S. , KISLAK Y., TEKIN A.

JOURNAL OF PHYSICAL CHEMISTRY C, vol.120, no.25, pp.13340-13350, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 120 Issue: 25
  • Publication Date: 2016
  • Doi Number: 10.1021/acs.jpcc.6b01833
  • Title of Journal : JOURNAL OF PHYSICAL CHEMISTRY C
  • Page Numbers: pp.13340-13350

Abstract

A computational screening study consisting of crystal structure prediction and density functional theory has been performed for dual-cation ammine metal borohydrides (AMBs) with a general formula of M1M2(BH4)(3)(NH3)(2-6) (M-1 = Li, Na, or K and M-2 = Sr, Ca, Mg, Zn, Mn, or Ni). The stability and decomposition energies of the resulting 90 alloys were used for the evaluation of the screening. It has been observed that two recently synthesized dual-cation AMBs (LiMg(BH4)(3)(NH3)(2) and NaZn(BH4)(3)(NH3)(2)) are predicted to form stable alloys. Moreover, the M-1 (Mn,Mg) (BH4)(3)(NH3)(2-6) and M1Ni(BH4)(3)-(NH3)(4-6) alloys, which are not synthesized yet, are also found to be promising.