A computational study of metal hydrides base on barium for developing solid-state hydrogen storage

IF 4 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Optical and Quantum Electronics Pub Date : 2025-04-16 DOI:10.1007/s11082-025-08183-3

Youssef Didi, Soufiane Bahhar, Abdellah Tahiri, Mohamed Naji, Abdelilah Rjeb, Rachid Ahfir

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引用次数: 0

Abstract

In response to the urgent need for new hydrogen storage materials, this study explores the potential of BaMH₃ perovskite hydrides (M=Co and Ni) using first-principles calculations. The structural, electronic, mechanical, optical, and hydrogen storage properties of these compounds are examined in detail. The results reveal negative formation enthalpies, suggesting their thermodynamic stability and compliance with Born’s mechanical stability criteria. Band structure and electronic density of states analysis show metallic behavior with metal-hydrogen ionic bonding. Furthermore, BaCoH₃ and BaNiH₃ exhibit notable ductility and display optical conductivity in the infrared and visible regions, while offering impressive hydrogen storage capacities of 1.48 wt% and 1.49 wt%, respectively. Additionally, the gravimetric ratios indicate that the two compounds are well-suited for long-term hydrogen storage as fuel sources and could make significant contributions to various energy and transportation applications.

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用于开发固态储氢的钡基金属氢化物计算研究

为了响应对新型储氢材料的迫切需求，本研究利用第一性原理计算探索了BaMH3钙钛矿氢化物（M=Co和Ni）的潜力。详细研究了这些化合物的结构、电子、机械、光学和储氢性能。结果显示生成焓为负，表明它们的热力学稳定性和符合玻恩的机械稳定性准则。能带结构和电子态密度分析显示了金属-氢离子键的金属行为。此外，BaCoH3和BaNiH3在红外和可见光区域表现出显著的延展性和光学导电性，同时分别提供1.48 wt%和1.49 wt%的储氢容量。此外，重量比表明，这两种化合物非常适合作为燃料来源的长期氢储存，并可能在各种能源和运输应用中做出重大贡献。

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

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.