Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory
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- 作者：Arash Emdadi ; Samet Demir ; Yusuf Kışlak ; Adem Tekin
- 刊名：Journal of Physical Chemistry C
- 出版年：2016
- 出版时间：June 30, 2016
- 年：2016
- 卷：120
- 期：25
- 页码：13340-13350
- 全文大小：720K
- 年卷期：0
- ISSN：1932-7455
文摘
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.