articleRSC AdvancesJan 1, 2026GOLD OA

Stability and hydrogen storage performance of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD

MKMuhammad KaleemMMMalik Muhammad Asif IqbalANAsif Nawaz Khan

International Islamic University, Islamabad · University of Okara · +1 more institution

PubMed
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Abstract

This study aims to provide a comprehensive first-principles investigation, based on density functional theory (DFT) using the GGA-PBE functional, of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides that crystallize in the Fm 3̄ m (225) space group.

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10
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62.29
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100%
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68
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3

Topics & keywords

Topics
Keywords
  • Hydrogen storage
  • Density functional theory
  • Thermal stability
  • Gravimetric analysis
  • Perovskite (structure)
  • Hydrogen
  • Structural stability
  • Energy storage
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