Electronic and elastic properties cubic of LiBH4 and Li(BH)3 as host materials for hydrogen storage

Osman Örnek, Selgin Al (), Ahmet İyigor and Süleyman Lafci
Additional contact information
Osman Örnek: Kirsehir Ahi Evran University
Selgin Al: Izmir Democracy University
Ahmet İyigor: Kirsehir Ahi Evran University
Süleyman Lafci: Kirsehir Ahi Evran University

The European Physical Journal B: Condensed Matter and Complex Systems, 2024, vol. 97, issue 1, 1-7

Abstract: Abstract Due to growing interest to explore and predict potential hydrogen storage materials by adopting theoretical and greatly functional software, research on lightweight materials has taken great attention. From this perspective, this study focuses on investigating electronic, elastic, and anisotropic properties of cubic LiBH4 and Li(BH)3 using first principles calculations for the first time. A comprehensive investigation has been carried out to reveal materials’ electronic, elastic, hardness, and anisotropic behaviour. The calculations exhibit that both LiBH4 and Li(BH)3 has negative formation energies as − 0.268 eV/atom and − 0.187 eV/atom, respectively which indicate synthesisability and thermodynamic stability. Elastic constants of materials are used to predict mechanical stabilities based on the well-known Born stability criteria. It is seen that both materials are mechanically stable. The electronic band structures indicate band gaps between valence and conduction band as 6 eV for LiBH4 and 4.58 eV for Li(BH)3, showing non-metallic nature of both materials. The negative Cauchy pressures and the B/G ratio less than 1.75 indicate brittleness of both materials. The anisotropy factors of both materials display that these materials are anisotropic due to a deviation from unity. The hydrogen desorption temperature is also estimated as $$\sim$$ ∼ 198.2 K for LiBH4 and $$\sim$$ ∼ 138.6 K for Li(BH)3. Graphical abstract

Date: 2024
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-024-00648-w Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:97:y:2024:i:1:d:10.1140_epjb_s10051-024-00648-w

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-024-00648-w

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().