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

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Title: Kinetic Monte Carlo simulations of hydrogen desorption: the influence of rhodium in MgH2.
Authors: Reddad, Kamal1 (AUTHOR) kamal.redad@gmail.com, Labrim, Hicham1 (AUTHOR), El Bouayadi, Rachid1 (AUTHOR)
Source: Bulletin of Materials Science. Mar2026, Vol. 49 Issue 1, p1-6. 6p.
Subjects: Desorption, Rhodium compounds, Magnesium hydride, Hydrogen storage, Activation energy, Transition metal alloys, Dehydrogenation kinetics, Monte Carlo method
Abstract: 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. [ABSTRACT FROM AUTHOR]
Copyright of Bulletin of Materials Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="JN" term="%22Bulletin+of+Materials+Science%22">Bulletin of Materials Science</searchLink>. Mar2026, Vol. 49 Issue 1, p1-6. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Desorption%22">Desorption</searchLink><br /><searchLink fieldCode="DE" term="%22Rhodium+compounds%22">Rhodium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Magnesium+hydride%22">Magnesium hydride</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+storage%22">Hydrogen storage</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metal+alloys%22">Transition metal alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Dehydrogenation+kinetics%22">Dehydrogenation kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Monte+Carlo+method%22">Monte Carlo method</searchLink>
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  Label: Abstract
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  Data: 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Bulletin of Materials Science is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1007/s12034-025-03529-9
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      – Code: eng
        Text: English
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        PageCount: 6
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    Subjects:
      – SubjectFull: Desorption
        Type: general
      – SubjectFull: Rhodium compounds
        Type: general
      – SubjectFull: Magnesium hydride
        Type: general
      – SubjectFull: Hydrogen storage
        Type: general
      – SubjectFull: Activation energy
        Type: general
      – SubjectFull: Transition metal alloys
        Type: general
      – SubjectFull: Dehydrogenation kinetics
        Type: general
      – SubjectFull: Monte Carlo method
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      – TitleFull: Kinetic Monte Carlo simulations of hydrogen desorption: the influence of rhodium in MgH2.
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            NameFull: Reddad, Kamal
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            NameFull: Labrim, Hicham
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            NameFull: El Bouayadi, Rachid
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            – D: 01
              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
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