Stability and hydrogen storage performance of Na2LiXH6 (X = Zr, V, Cr) double perovskite hydrides - comprehensive first-principles investigation

Sep 29, 2026

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First-principles density functional theory (DFT) using GGA-PBE is applied to Na2LiXH6 (X = Zr, V, Cr) double perovskite hydrides crystallizing in the Fmm (225) space group. Structural, electronic, optical, and thermodynamic properties are systematically evaluated for advanced hydrogen storage and clean-energy applications. Phonon dispersion and ab initio molecular dynamics (AIMD) confirm dynamical and thermal stability at 300 K without structural distortion. Na2LiVH6 shows the highest gravimetric capacity (5.50 wt%) and an optimal desorption temperature (540.23 K) enabling reversible hydrogen release, with metallic conductivity and stable temperature-dependent thermodynamics.

LanguageEnglish

CategoryResearch & Report

FormatPDF

Pages13

Reading Time33 min

AccessFree to download

Introduction

Hydrogen storage background and limitations

Solid-state hydrogen storage materials

Perovskite and double perovskite hydrides motivation

Study objective and investigated compounds

RSC Advances PAPER Cite this: RSC Adv., 2026, 16, 995 Received 11th November 2025 Accepted 19th December 2025 DOI: 10.1039/d5ra08708b [rsc.li/rsc-advances](rsc.li/rsc-advances) Stability and hydrogen storage performance of Na2 LiXH6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD Muhammad Kaleem, a Malik Muhammad Asif Iqbal *b and Asif Nawaz Khan c This study aims to provide a comprehensive ﬁrst-principles investigation, based on density functional theory (DFT) using the GGA-PBE functional, of Na2 LiXH6 (X = Zr, V, Cr) double perovskite hydrides that crystallize in the Fmm (225) space group. The structural, electronic, optical, and thermodynamic properties were systematically explored to evaluate their potential for advanced hydrogen storage and clean energy applications. Phonon dispersion and ab initio molecular dynamics (AIMD) simulations conﬁrm the dynamical and thermal stability of the system at 300 K, without any structural distortion. Among the investigated compounds, Na2 LiVH6 shows the highest gravimetric capacity (5 . 50 wt%) and an optimal desorption temperature (540 . 23 K), favorable for reversible hydrogen release. Electronic analysis reveals metallic conductivity, while thermodynamic parameters, including heat capacity, enthalpy, entropy, and free energy, exhibit stable temperature-dependent trends. Collectively, these DFT-GGA-PBE results demonstrate that Na2 LiVH6 possesses superior mechanical endurance, lattice stability, and multifunctional potential for next-generation hydrogen storage and sustainable energy applications. Introduction The increasing global energy needs and escalating environmental degradation necessitate the rapid advancement of sustainable energy technologies. Among the diﬀerent alternative fuels, hydrogen has emerged as a highly promising energy carrier due to its exceptional energy density and clean combustion products.1 Nevertheless, its large-scale utilization is still limited by diﬃculties associated with safe, eﬃcient, and practical storage and transportation.2 Traditional storage techniques, such as high-pressure gas compression, cryogenic liquid storage, and cryo-compressed systems, demand signi􀀁 -cant energy to maintain extreme pressure or low-temperature conditions and are further challenged by unavoidable boil-oﬀ losses.3,4 Alternatively, solid-state hydrogen storage has emerged as a focal area of research owing to its superior volumetric density, enhanced safety, and reversible storage capability.5,6 A wide range of solid materials has been investigated, including intermetallic alloys,7,8 metal hydrides,9–12 graphenebased nanostructures,13 metal–organic frameworks (MOFs),14,15 MXenes,16,17 and liquid organic hydrogen carriers (LOHCs) .18 Among these, metal hydrides are particularly attractive because aMaterial Research Laboratory (MRL), Department of Physics, International Islamic University, H-10, Islamabad 44000, Pakistan bDepartment of Chemistry, University of Okara, 56300, Pakistan. E-mail: mmasif101@ [gmail.com](gmail.com) cMaterials Modeling and Simulation Lab, Department of Physics, University of Science & Technology, Bannu 28100, Khyber Pakhtunkhwa, Pakistan hydrogen is chemically bonded under moderate conditions, oﬀering high volumetric capacities and intrinsic safety. Furthermore, their storage performance can be optimized through compositional engineering and catalytic modi􀀁cation.19,20 Perovskite hydrides have recently emerged as a promising subclass of ternary hydrides with remarkable promise for hydrogen storage applications. These materials possess the ability to absorb and retain hydrogen both on their surfaces and within their crystal frameworks, oﬀering an eﬃcient approach to overcoming the persistent challenges of hydrogen storage and transport.21 Their high gravimetric capacity, excellent thermal and cyclic stability, and favorable reversibility make them highly attractive for next-generation solid-state hydrogen syst

FAQs

What methods are used to study Na2LiXH6 double perovskite hydrides?

The study uses density functional theory (DFT) with the GGA-PBE functional and supplements it with phonon dispersion and ab initio molecular dynamics (AIMD) simulations.

How is the stability of the studied compounds verified?

Dynamical and thermal stability are confirmed at 300 K using phonon dispersion and AIMD, showing no structural distortion.

Which compound shows the best hydrogen storage performance and why?

Na2LiVH6 exhibits the highest gravimetric capacity (5.50 wt%) and an optimal desorption temperature (540.23 K), supporting favorable reversible hydrogen release.

Sep 29, 2026

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