Stability and hydrogen storage potential of zirconium-based A2ZrH6 (A = Na, K) hydrides: a DFT and AIMD investigation
Muhammad Kaleem, Amna Nasir, Zahid Sarfraz, Sanober Kanwal, Asif Nawaz Khan, A. F. Abd El-Rehim, Heba Y. Zahran
TL;DR
This study explores zirconium-based hydrides for hydrogen storage, finding they are stable and efficient materials for future energy systems.
Contribution
The paper introduces new insights into the stability and hydrogen storage potential of A2ZrH6 (A = Na, K) perovskite hydrides using DFT and AIMD.
Findings
Na2ZrH6 and K2ZrH6 show hydrogen storage capacities of 4.22 and 3.45 wt% respectively.
AIMD simulations confirm thermal stability at 300 K for both hydrides.
Electronic structure calculations reveal band gaps suitable for photovoltaic applications.
Abstract
Perovskite-based materials offer considerable potential for efficient, stable and environmentally sustainable hydrogen storage technologies. In this work an inclusive density functional theory (DFT) investigation was conducted to evaluate the structural, mechanical, optoelectronic and thermodynamic features of A2ZrH6 (A = Na, K) perovskite hydrides. Structural analysis reveals the stable cubic Fm3̄m symmetry, supported by favorable tolerance factors (0.92–0.99) and negative formation energies endorsing thermodynamic stability. Ab initio molecular dynamics (AIMD) simulations assure thermal stability at 300 K without significant structural distortion. Na2ZrH6 and K2ZrH6 exhibit notable hydrogen storage characteristics, achieving 4.22 and 3.45 wt% capacities with desorption temperatures of 441.39 and 258.91 K respectively. Mechanical analysis confirms elastic and Born stability with…
Genes, proteins, chemicals, diseases, species, mutations and cell lines named across the full text — each resolved to its canonical identifier and authoritative record.
Click any figure to enlarge with its caption.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
Figure 17
Figure 18
Figure 19Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.
Taxonomy
TopicsHydrogen Storage and Materials · Thermal Expansion and Ionic Conductivity · Electrocatalysts for Energy Conversion