Informatics Institute faculty member Adem Tekin coauthored paper titled 'Hydrogen Storage in Trimetallic Borohydrides: a Crystal Structure Prediction and Ab Initio Molecular Dynamics Simulations Study' has been published in 'The Journal of Physical Chemistry C' dergisinde on 25th Septemer 2023.

DOI: https://doi.org/10.1021/acs.jpcc.3c02943

Abstract:
Trimetallic borohydrides have emerged as promising candidates for hydrogen storage due to their unique structural and chemical properties. Nevertheless, the literature on trimetallic borohydrides is limited to only a few studied examples. Thermodynamic properties of trimetallic borohydrides can be tuned by changing the composition and stoichiometry of the compound. In this regard, the hydrogen storage potential of a series of new Al-based trimetallic borohydrides, including alkali, earth alkali, and transition metals with different electronegativities, with a general formula of LiAlM(BH4)5–7 (M = Na, Mg, Sc, Y, Zn, and Mo) has been investigated using various computational tools. Due to the limited knowledge about the crystal structure of trimetallic borohydrides, first, a crystal structure prediction study has been accomplished to determine the lowest-energy crystal structures of Al-based trimetallic borohydrides using the recently developed highly parallel FFCASP tool together with subsequent electronic structure calculations. Iso-energetic crystal structures with different metal-borohydride coordinations were obtained with FFCASP especially for the higher borohydride stoichiometries, indicating a potential energy landscape with shallow minima, which make easier the phase transformations under temperature. The convex hull of the ternary LiBH4–Al(BH4)3-M(BH4)x (M = Na, Mg, Zn, and Y) system indicated that while both LiAlNa(BH4)5 and LiAlZn(BH4)6 are stable, LiAlMg(BH4)6 and LiAlY(BH4)7 are metastable. Hydrogen release dynamics in these predicted structures was studied with the help of ab initio molecular dynamics (AIMD) simulations. Among the trimetallic borohydrides, AIMD simulations indicated that LiAlZn(BH4)6 has a favorable hydrogen release temperature, starting from 392 K.

İTÜ Informatics Institute

bilisim-anasayfa-hakkimizda

ITU Informatics Institute provides graduate-level education and research in applied informatics, computer sciences, computational science and engineering, communication systems under the following programs.

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

There is also a High Performance Computing Laboratory established with the support of the State Planning Organization within the Institute.