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<p>In response to the urgent need for new hydrogen storage materials, this study explores the potential of BaMH<sub>3</sub> 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, BaCoH<sub>3</sub> and BaNiH<sub>3</sub> 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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年4月16日

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

摘要

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.