View in EDS

An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.

Saved in:
Bibliographic Details
Title: An extensive study of structural, electronic, elastic, mechanical and optical properties of XCdH3 (X=K, Rb) for hydrogen storage applications: First-principles approach.
Authors: Ghani, Muhammad Usman1 (AUTHOR) usmanghani88411@gmail.com, Sagir, Muhammad2 (AUTHOR), Tahir, Muhammad Bilal1 (AUTHOR), Ullah, Sami3 (AUTHOR), Assiri, Mohammed Ali3 (AUTHOR)
Source: International Journal of Hydrogen Energy. Feb2024, Vol. 55, p1265-1272. 8p.
Subjects: Hydrogen storage, Rubidium, Scientific literature, Alkali metals, Optical properties, Poisson's ratio, Modulus of rigidity
Abstract: The energy crisis can be met by switching to renewable energy sources. The present study explores the physical and hydrogen storage capacity of XCdH 3 (X = K, Rb) by first-principles study. According to the phonon spectrum and formation, energy materials are dynamically stable. The electronic profile revealed that the concerned compounds are half-metallic. Furthermore, the electronic band gap is evaluated in terms of the total and partial density of states. In terms of hypothetical dielectric function optical properties are discussed and in the energy range of 0–40 eV. In optical properties, the highest reflectivity and absorption are observed in KCdH 3. Mechanically, KCdH 3 shows brittle properties and RbCdH 3 has ductile properties. Lattice constant, elastic coefficient, Poisson ratio anisotropy, Young, and shear modulus, are calculated. The gravimetric hydrogen storage is found 5.55 %, and 4.32 % wt% of KCdH 3 and RbCdH 3 , respectively. KCdH 3 qualified as the best substance for storing hydrogen due to the greater gravimetric ratio. All the above parameters are calculated the first time. Evaluation of concerned material provides a roadmap and significant contribution to scientific literature for future prospective. • Doping of potassium and rubidium XCdH 3 (X = K, Rb) to improve the efficiency of hydrogen storage. • Effect of alkali metals enhance the visible-light absorption of XCdH 3 (X = K, Rb). • The low recombination rate and charge carrier transportation supported to improve the efficiency of hydrogen capacity. • Novelty base materials are dynamically stable and synthesizable. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Description
Abstract:The energy crisis can be met by switching to renewable energy sources. The present study explores the physical and hydrogen storage capacity of XCdH 3 (X = K, Rb) by first-principles study. According to the phonon spectrum and formation, energy materials are dynamically stable. The electronic profile revealed that the concerned compounds are half-metallic. Furthermore, the electronic band gap is evaluated in terms of the total and partial density of states. In terms of hypothetical dielectric function optical properties are discussed and in the energy range of 0–40 eV. In optical properties, the highest reflectivity and absorption are observed in KCdH 3. Mechanically, KCdH 3 shows brittle properties and RbCdH 3 has ductile properties. Lattice constant, elastic coefficient, Poisson ratio anisotropy, Young, and shear modulus, are calculated. The gravimetric hydrogen storage is found 5.55 %, and 4.32 % wt% of KCdH 3 and RbCdH 3 , respectively. KCdH 3 qualified as the best substance for storing hydrogen due to the greater gravimetric ratio. All the above parameters are calculated the first time. Evaluation of concerned material provides a roadmap and significant contribution to scientific literature for future prospective. • Doping of potassium and rubidium XCdH 3 (X = K, Rb) to improve the efficiency of hydrogen storage. • Effect of alkali metals enhance the visible-light absorption of XCdH 3 (X = K, Rb). • The low recombination rate and charge carrier transportation supported to improve the efficiency of hydrogen capacity. • Novelty base materials are dynamically stable and synthesizable. [ABSTRACT FROM AUTHOR]
ISSN:03603199
DOI:10.1016/j.ijhydene.2023.11.199