First-principles investigation of BX3H9 (X = Ca, Sc, Ti) hydrides: Structural, electronic, phonon, and hydrogen storage properties

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-04-21 DOI:10.1016/j.jpcs.2025.112800

Hafiz Hamid Raza , Maha Naeem , Hafiz Saad Ali , Amna Parveen , Abdullah M. Al-Enizi

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Abstract

Hydrogen storage materials are essential for sustainable energy applications. This study investigates the structural, electronic, elastic, phonon, and hydrogen storage properties of BX₃H₉ (X = Ca, Sc, Ti) using first-principles calculations based on density functional theory (DFT). Phonon dispersion confirms the dynamical stability of these hydrides. The gravimetric hydrogen storage capacity (Cwt%) exceeds 5.5 wt% for all compounds, meeting U.S. Department of Energy (DOE) standards. Among them, BTi₃H₉ exhibits the lowest desorption temperature, making it highly promising for hydrogen release under mild conditions. Elastic properties validate the mechanical stability, while electronic structure analysis provides insight into bonding characteristics. These results highlight the potential of BX₃H₉ compounds as effective hydrogen storage materials. Our findings contribute to the advancement of lightweight metal hydrides, offering a foundation for the development of next-generation hydrogen storage technologies.

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BX3H9 （X = Ca, Sc, Ti）氢化物的第一性原理研究：结构、电子、声子和储氢性能

储氢材料对可持续能源应用至关重要。本研究利用基于密度泛函理论（DFT）的第一性原理计算，研究了BX3H9 （X = Ca, Sc, Ti）的结构、电子、弹性、声子和储氢性能。声子色散证实了这些氢化物的动力学稳定性。所有化合物的重量储氢容量（Cwt%）超过5.5 wt%，符合美国能源部（DOE）标准。其中，BTi3H9的解吸温度最低，在温和条件下释氢前景良好。弹性性能验证了机械稳定性，而电子结构分析提供了对键合特性的洞察。这些结果突出了BX3H9化合物作为有效储氢材料的潜力。我们的发现促进了轻质金属氢化物的发展，为下一代储氢技术的发展奠定了基础。

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

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.