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<p>This study investigates the effects of doping MgH<sub>2</sub> with rhodium (Rh) on hydrogen desorption activation energy, utilizing kinetic Monte Carlo simulations to elucidate the underlying mechanisms. The introduction of this transition metal significantly influences the desorption kinetics, with activation energies measured at 128.2&#xa0;kJ&#xa0;mol<sup>–1</sup> for 6.25&#xa0;wt% Rh and 136.3&#xa0;kJ&#xa0;mol<sup>–1</sup> for 3.125&#xa0;wt% Rh. The kinetic Monte Carlo simulations provide detailed isothermal Temperature Programmed Desorption profiles for each doped system, revealing that 6.25&#xa0;wt% Rh doping notably reduces the activation energy and time required for hydrogen desorbed, thereby enhancing the desorption process. Rh doping presents intermediate effects, offering a nuanced understanding of how transition metal doping can be tailored to optimize hydrogen storage in MgH<sub>2</sub>. These findings contribute valuable insights into the design of advanced hydrogen storage materials, making this study a significant addition to the field.</p>

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Kinetic Monte Carlo simulations of hydrogen desorption: the influence of rhodium in MgH2

  • 期刊论文

  • 发表日期：

    2026年1月5日

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  • Kamal Reddad,
  • Hicham Labrim,
  • Rachid El Bouayadi

摘要

This study investigates the effects of doping MgH2 with rhodium (Rh) on hydrogen desorption activation energy, utilizing kinetic Monte Carlo simulations to elucidate the underlying mechanisms. The introduction of this transition metal significantly influences the desorption kinetics, with activation energies measured at 128.2 kJ mol–1 for 6.25 wt% Rh and 136.3 kJ mol–1 for 3.125 wt% Rh. The kinetic Monte Carlo simulations provide detailed isothermal Temperature Programmed Desorption profiles for each doped system, revealing that 6.25 wt% Rh doping notably reduces the activation energy and time required for hydrogen desorbed, thereby enhancing the desorption process. Rh doping presents intermediate effects, offering a nuanced understanding of how transition metal doping can be tailored to optimize hydrogen storage in MgH2. These findings contribute valuable insights into the design of advanced hydrogen storage materials, making this study a significant addition to the field.