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• W2416412614 endingPage "13350" @default.
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• W2416412614 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 (M1 = Li, Na, or K and M2 = 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 M1(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." @default.
• W2416412614 created "2016-06-24" @default.
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• W2416412614 date "2016-06-16" @default.
• W2416412614 modified "2023-10-05" @default.
• W2416412614 title "Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory" @default.
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• W2416412614 doi "https://doi.org/10.1021/acs.jpcc.6b01833" @default.
• W2416412614 hasPublicationYear "2016" @default.
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