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
N1 - Publisher Copyright:
© 2016 American Chemical Society.
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 - http://www.scopus.com/inward/record.url?scp=84976897493&partnerID=8YFLogxK
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 -