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<p>This study assesses the structural, electronic, optical, and thermal stability of the hydride compounds H<sub>6</sub>K<sub>2</sub>N<sub>3</sub>Na and H<sub>6</sub>Rb<sub>2</sub>N<sub>3</sub>Na using density functional theory (DFT) calculations and <i>ab initio</i> molecular dynamics (AIMD) simulations. Both materials were found to be dynamically and mechanically stable after optimization of their tetragonal structures (space group P4<sub>2</sub>/m). The AIMD simulations provided additional evidence that the compounds are thermally stable up to approximately room temperature, indicating that they are robust materials suitable for pragmatic applications. The electronic band structure calculations showed semiconducting response (indicating electronic transmission with bandgaps over the visible region of the spectrum), suggesting the usefulness of the materials for optoelectronic and photocatalytic applications. The optical properties illustrate complete solid absorption in the ultraviolet region with moderate visible light absorption that is consistent with applications for light harvesting. The evaluation of hydrogen sorption properties illustrates an H/M ratio of 2.0 for both materials, with gravimetric hydrogen contents of 1.95&#xa0;wt.% H<sub>6</sub>K<sub>2</sub>N<sub>3</sub>Na and 1.03&#xa0;wt.% H<sub>6</sub>Rb<sub>2</sub>N<sub>3</sub>Na suggesting that the potassium-based hydride has interesting hydrogen sorption properties. Consequently, the research presented in this article makes a case for H<sub>6</sub>K<sub>2</sub>N<sub>3</sub>Na as a potential multifunctional material for further consideration for applications in clean energy and optoelectronic devices.</p>

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Hydrogen Storage and Energy Applications of H6X2N3Na (X = K; Rb): AIMD and First-Principles Study Approach

  • 期刊论文

  • 发表日期：

    2026年3月4日

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  • Hamza Errahoui,
  • Mohamed Karouchi,
  • Abdelkebir Ejjabli,
  • Abdelmounaim Laassouli,
  • Aymane EL Haji,
  • Youssef Lachtioui,
  • Omar Bajjou

摘要

This study assesses the structural, electronic, optical, and thermal stability of the hydride compounds H6K2N3Na and H6Rb2N3Na using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations. Both materials were found to be dynamically and mechanically stable after optimization of their tetragonal structures (space group P42/m). The AIMD simulations provided additional evidence that the compounds are thermally stable up to approximately room temperature, indicating that they are robust materials suitable for pragmatic applications. The electronic band structure calculations showed semiconducting response (indicating electronic transmission with bandgaps over the visible region of the spectrum), suggesting the usefulness of the materials for optoelectronic and photocatalytic applications. The optical properties illustrate complete solid absorption in the ultraviolet region with moderate visible light absorption that is consistent with applications for light harvesting. The evaluation of hydrogen sorption properties illustrates an H/M ratio of 2.0 for both materials, with gravimetric hydrogen contents of 1.95 wt.% H6K2N3Na and 1.03 wt.% H6Rb2N3Na suggesting that the potassium-based hydride has interesting hydrogen sorption properties. Consequently, the research presented in this article makes a case for H6K2N3Na as a potential multifunctional material for further consideration for applications in clean energy and optoelectronic devices.