Computational exploration of XV3H8 (X= Li and Na) hydrides for hydrogen storage applications

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-08-28 DOI:10.1016/j.chemphys.2025.112916

Mohammed Taleb , Youssef Didi , Aabdellah Ouazzani Tayebi Hassani , Rodouan Touti , Abdellah Tahiri

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引用次数: 0

Abstract

In response to the global energy and environmental challenges, solid-state hydrogen storage using metal hydrides is gaining attention for its safety and high volumetric capacity. In this study, the structural, electronic, mechanical, thermodynamic, and optical properties of vanadium-based hydrides NaV

_{3}

_{8}

and LiV

_{3}

_{8}

are investigated using Density Functional Theory (DFT) with the CASTEP code. The results show negative formation enthalpies and phonon spectra without imaginary modes, confirming their thermodynamic and dynamic stability. Both compounds exhibit metallic behavior and ductile mechanical characteristics. NaV

_{3}

_{8}

presents higher shear and Young’s moduli, while LiV

_{3}

_{8}

has a higher bulk modulus. Optical analysis reveals strong absorption in the ultraviolet region. The gravimetric hydrogen storage capacities are 4.201 wt% for NaV

_{3}

_{8}

and 4.584 wt% for LiV

_{3}

_{8}

, suggesting promising potential for solid-state hydrogen storage applications.

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XV3H8 （X= Li和Na）氢化物储氢应用的计算探索

为了应对全球能源和环境挑战，金属氢化物固态储氢技术因其安全性和高容量而备受关注。本研究利用密度泛函理论（DFT）和CASTEP程序研究了钒基氢化物NaV3H8和LiV3H8的结构、电子、力学、热力学和光学性质。结果表明，其形成焓为负，声子谱无虚模，证实了其热力学和动力学稳定性。这两种化合物都表现出金属行为和延展性的力学特性。NaV3H8具有较高的剪切模量和杨氏模量，而LiV3H8具有较高的体模量。光学分析显示在紫外区有很强的吸收。以重量计，NaV3H8的储氢容量为4.201 wt%， LiV3H8的储氢容量为4.584 wt%，表明其在固态储氢领域具有广阔的应用前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.