Ab-initio calculations for the study of the hydrogen storage properties of CsXH3 (X1/4 Co, Zn) perovskite- type hydrides
Document Type
Article
Publication Date
1-2-2024
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.
Keywords
DFT, CASTEP, Simulation, Hydrogen storage, Elastic constants
Divisions
mechanical
Publication Title
International Journal of Hydrogen Energy
Volume
50
Issue
D
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Publisher Location
THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND