Crystal Structure Prediction and Dehydrogenation Mechanism of LiMg(BH4)3(NH3)2

Gözde İniş Demir; Riccarda Caputo; Samet Demir; Adem Tekin

doi:10.1021/acs.jpcc.1c00127

Crystal Structure Prediction and Dehydrogenation Mechanism of LiMg(BH₄)₃(NH₃)₂

Gözde İniş Demir
, Riccarda Caputo
, Samet Demir
, Adem Tekin^*

^*Bu çalışma için yazışmadan sorumlu yazar

Bilişim Enstitüsü

Istanbul Technical University
Computational Materials Informatics – CMI
Scientific and Technological Research Council of Turkey

Araştırma çıktısı: Dergi yayını › Makale › Hakem

4 Atıf (Scopus)

Özet

Dual-cation ammine metal borohydrides are favorable hydrogen storage materials due to their high gravimetric density and relatively low hydrogen release temperature. By combining the Fast and Flexible CrystAl Structure Predictor with density functional theory calculations and Car-Parrinello molecular dynamics, we studied the polymorphism, the lattice stability, and the decomposition mechanism of LiMg(BH4)3(NH3)2 in the temperature range 100-700 K. The onset of H2(g) formation is found at 400 K through the recombination of the hydrogen atoms from the bond cleavage of B-H and N-H in BH4 and NH3 groups. In addition to two hexagonal structures, of which one is the global minimum structure (P63/m)) and the other corresponds to the experimentally proposed room-temperature structure (P63), a monoclinic (Cc) structure and two orthorhombic structures (Fmm2, Ima2) are proposed as stable structures.

Orijinal dil	İngilizce
Sayfa (başlangıç-bitiş)	10235-10242
Sayfa sayısı	8
Dergi	Journal of Physical Chemistry C
Hacim	125
Basın numarası	19
DOI'lar	https://doi.org/10.1021/acs.jpcc.1c00127
Yayın durumu	Yayınlandı - 20 May 2021

Bibliyografik not

Publisher Copyright:
© 2021 American Chemical Society.

Finansman

This work was financially supported by the Scientific and Technological Research Council of Turkey (TÜBİTAK-112T988). Computing resources in this work are provided by the National Center for High Performance Computing of Turkey (UHEM), under the Grant Number 1002132012 and Informatics Institute of İstanbul Technical University.

Finansörler	Finansör numarası
Informatics Institute of İstanbul Technical University
Türkiye Bilimsel ve Teknolojik Araştirma Kurumu	1002132012, TÜBİTAK-112T988

BM SKH

Bu sonuç, aşağıdaki Sürdürülebilir Kalkınma Hedefine/Hedeflerine katkıda bulunur

SKH 7 Erişilebilir ve Temiz Enerji

Belgeye Erişim

10.1021/acs.jpcc.1c00127

Diğer Dosyalar ve Linkler

Link to publication in Scopus

Alıntı Yap

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abstract = "Dual-cation ammine metal borohydrides are favorable hydrogen storage materials due to their high gravimetric density and relatively low hydrogen release temperature. By combining the Fast and Flexible CrystAl Structure Predictor with density functional theory calculations and Car-Parrinello molecular dynamics, we studied the polymorphism, the lattice stability, and the decomposition mechanism of LiMg(BH4)3(NH3)2 in the temperature range 100-700 K. The onset of H2(g) formation is found at 400 K through the recombination of the hydrogen atoms from the bond cleavage of B-H and N-H in BH4 and NH3 groups. In addition to two hexagonal structures, of which one is the global minimum structure (P63/m)) and the other corresponds to the experimentally proposed room-temperature structure (P63), a monoclinic (Cc) structure and two orthorhombic structures (Fmm2, Ima2) are proposed as stable structures.",

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AU - İniş Demir, Gözde

AU - Caputo, Riccarda

AU - Demir, Samet

AU - Tekin, Adem

PY - 2021/5/20

Y1 - 2021/5/20

N2 - Dual-cation ammine metal borohydrides are favorable hydrogen storage materials due to their high gravimetric density and relatively low hydrogen release temperature. By combining the Fast and Flexible CrystAl Structure Predictor with density functional theory calculations and Car-Parrinello molecular dynamics, we studied the polymorphism, the lattice stability, and the decomposition mechanism of LiMg(BH4)3(NH3)2 in the temperature range 100-700 K. The onset of H2(g) formation is found at 400 K through the recombination of the hydrogen atoms from the bond cleavage of B-H and N-H in BH4 and NH3 groups. In addition to two hexagonal structures, of which one is the global minimum structure (P63/m)) and the other corresponds to the experimentally proposed room-temperature structure (P63), a monoclinic (Cc) structure and two orthorhombic structures (Fmm2, Ima2) are proposed as stable structures.

AB - Dual-cation ammine metal borohydrides are favorable hydrogen storage materials due to their high gravimetric density and relatively low hydrogen release temperature. By combining the Fast and Flexible CrystAl Structure Predictor with density functional theory calculations and Car-Parrinello molecular dynamics, we studied the polymorphism, the lattice stability, and the decomposition mechanism of LiMg(BH4)3(NH3)2 in the temperature range 100-700 K. The onset of H2(g) formation is found at 400 K through the recombination of the hydrogen atoms from the bond cleavage of B-H and N-H in BH4 and NH3 groups. In addition to two hexagonal structures, of which one is the global minimum structure (P63/m)) and the other corresponds to the experimentally proposed room-temperature structure (P63), a monoclinic (Cc) structure and two orthorhombic structures (Fmm2, Ima2) are proposed as stable structures.

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