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^*

^*Bu çalışma için yazışmadan sorumlu yazar

Bilişim Enstitüsü

Istanbul Technical University

Araştırma sonucu: Dergiye katkı › Makale › bilirkişi

11 Atıf (Scopus)

Özet

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.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	13340-13350
Sayfa sayısı	11
Dergi	Journal of Physical Chemistry C
Hacim	120
Basın numarası	25
DOI'lar	https://doi.org/10.1021/acs.jpcc.6b01833
Yayın durumu	Yayınlandı - 30 Haz 2016

Bibliyografik not

Publisher Copyright:
© 2016 American Chemical Society.

Belgeye Erişim

10.1021/acs.jpcc.6b01833

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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title = "Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory",

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.",

author = "Arash Emdadi and Samet Demir and Yusuf Kl{\c s}lak and Adem Tekin",

note = "Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

year = "2016",

month = jun,

day = "30",

doi = "10.1021/acs.jpcc.6b01833",

language = "English",

volume = "120",

pages = "13340--13350",

journal = "Journal of Physical Chemistry C",

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publisher = "American Chemical Society",

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TY - JOUR

T1 - Computational Screening of Dual-Cation Metal Ammine Borohydrides by Density Functional Theory

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.

UR - https://www.scopus.com/pages/publications/84976897493

U2 - 10.1021/acs.jpcc.6b01833

DO - 10.1021/acs.jpcc.6b01833

M3 - Article

AN - SCOPUS:84976897493

SN - 1932-7447

VL - 120

SP - 13340

EP - 13350

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 25

ER -

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

Özet

Bibliyografik not

Belgeye Erişim

Diğer Dosyalar ve Linkler

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