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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 M 1 M 2 (BH 4 ) 3 (NH 3 ) 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(BH 4 ) 3 (NH 3 ) 2 and NaZn(BH 4 ) 3 (NH 3 ) 2 ) are predicted to form stable alloys. Moreover, the M 1 (Mn,Mg)(BH 4 ) 3 (NH 3 ) 2−6 and M 1 Ni(BH 4 ) 3 -(NH 3 ) 4−6 alloys, which are not synthesized yet, are also found to be promising.

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Gray: salts with OCVth < NaCl; red: salts with OCVth > NaCl and high hazard potential; yellow: salts with OCVth > NaCl, low hazard potential, expensive; green: promising salts in terms of OCVth, hazard potential and cost.