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

Informatics Institute faculty member Prof. Dr. Adem Tekin coauthored paper titled 'Crystal Structure Prediction and Dehydrogenation Mechanism of LiMg(BH₄)₃(NH₃)₂' has been published in 'The Journal of Physical Chemistry C'.

https://doi.org/10.1021/acs.jpcc.1c00127

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.

Crystal Structure Prediction-1

Date 12 May 2021

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Faculty members and students conduct research supported by national and international organızatıons in the fields of electromagnetic fields, communication systems/regulations, computational materials design, computational chemistry/biology, cryptography, signal/data processing/visualization, big data management, climate and ocean sciences,

List of Most Influential Scientists; Associate Professor. B. Uğur Töreyin (article by Dr. John PA Ioannidis, K. W. Boyack and J. Baas published in the journal PLOS Biology)
Beltus Nkwawir Wiysobunri, the best project award in the Science category, in the 2020 International Students Project Competition
Argenit company, of which Dr. Abdulkerim Çapar is among the founding partners, received the "National-International Supports" First Prize of ITU ARI Teknokent.
TÜBİTAK 2242 University Students Project Competition in Priority Areas: Istanbul region first place - Ahmet Burak Özyurt
Best Presentation Award at ICAT'18 Conference: Sena Efsun Cebeci, 2018
Tubitak Incentive Award; 2016 Assoc. Prof. Adem Tekin
“Technical Paper” and “Willis H. Carrier” Award by the American Heating, Cooling and Air Conditioning Association; 2016 Assist. Prof. Dr. H. Salih Erden
Science Heroes Association Young Scientist of the Year Award; 2016 Assoc. B. Uğur Töreyin Best Poster Award at PRACEdays 2016 conference; Samet Demir
ITU Most Successful Thesis Award; 2016 Hatice Gokcan

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