Azeem, Waqar and Shahzad, Muhammad Khuram and Wong, Yew Hoong and Tahir, Muhammad Bilal (2024) Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X1/4 Co, Zn) perovskite- type hydrides. International Journal of Hydrogen Energy, 50 (D). pp. 305-313. ISSN 1879-3487, DOI https://doi.org/10.1016/j.ijhydene.2023.07.072.
Full text not available from this repository.Abstract
This work presents a Density Functional Theory (DFT) study of the single perovskite CsXH3 (X = Co, Zn). We used the CASTEP code to perform first-principles calculations and inves-tigate the hydrogen storage properties of CsXH3 (X = Co, Zn). We calculated the structural, Hydrogen, mechanical, electronic, optical, and thermal properties of CsXH3 (X = Co, Zn) perovskite materials for hydrogen storage applications. Electronic properties reveal that CsXH3 (X = Co, Zn) has a metallic behavior. The calculated value of formation energy is-0.47 eV/atom and-0.18 eV/atom for CsCoH3 and CsZnH3, respectively, which means that the studied materials are synthesizable and thermodynamically stable. Our results show that CsXH3 (X = Co, Zn) is a promising material for hydrogen storage, as it exhibits high hydrogen storage capacity. The gravimetric ratio values are 2.82 wt% and 3.09 wt% for CsCoH3 and CsZnH3, respectively. The determined elastic constants show that CsXH3 (X = Co, Zn) is mechanically stable. Our study provides valuable insights into using single perovskite CsXH3 (X = Co, Zn) as a potential material for hydrogen storage applications.(c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | DFT; CASTEP; Simulation; Hydrogen storage; Elastic constants |
| Subjects: | T Technology > TK Electrical engineering. Electronics Nuclear engineering T Technology > TP Chemical technology |
| Divisions: | Faculty of Engineering > Department of Mechanical Engineering |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 27 Jun 2024 00:37 |
| Last Modified: | 27 Jun 2024 00:37 |
| URI: | http://eprints.um.edu.my/id/eprint/44240 |
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