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

Arash Emdadi; Samet Demir; Yusuf Klşlak; Adem Tekin

doi:10.1021/acs.jpcc.6b01833

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

Arash Emdadi, Samet Demir, Yusuf Klşlak, Adem Tekin^*

^*Corresponding author for this work

Informatics Institute

Istanbul Technical University

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	13340-13350
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	120
Issue number	25
DOIs	https://doi.org/10.1021/acs.jpcc.6b01833
Publication status	Published - 30 Jun 2016

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© 2016 American Chemical Society.

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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.",

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AU - Emdadi, Arash

AU - Demir, Samet

AU - Klşlak, Yusuf

AU - Tekin, Adem

PY - 2016/6/30

Y1 - 2016/6/30

N2 - 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.

AB - 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.

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

Abstract

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