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<p>This investigation examines the catalytic properties and structural alterations of Pt<sub>80</sub> and Ni<sub>20</sub>Pt<sub>60</sub> clusters during CH<sub>4</sub> dissociation and H<sub>2</sub> production at 2000&#xa0;K via reactive molecular simulations. Ni<sub>20</sub>Pt<sub>60</sub> demonstrates an enhanced initial catalytic performance due to more robust CH<sub>4</sub> adsorption (−&#xa0;3.2&#xa0;eV for H and −&#xa0;12.0&#xa0;eV for C), resulting in accelerated dissociation rates compared to Pt<sub>80</sub>. Despite transitioning to a liquid state at elevated temperatures, Ni<sub>20</sub>Pt<sub>60</sub> maintains its structural stability. Conversely, Pt<sub>80</sub> retains partial crystallinity but experiences substantial degradation as carbon atoms diffuse into the cluster’s subsurface, leading to structural changes of the active sites. The bimetallic Ni<sub>20</sub>Pt<sub>60</sub> cluster exhibits stability and a higher initial catalytic efficacy, making it a promising candidate for methane decomposition and hydrogen generation, particularly in the initial stages of the reaction. Further research should focus on optimizing the Ni/Pt ratio and examining support materials to enhance the thermal stability and long-term catalytic performance.</p> Graphical abstract <p></p>

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Unveiling the catalytic activity of Pt and NiPt clusters in methane decomposition for hydrogen production: Insights from molecular simulations

  • 期刊论文

  • 发表日期：

    2025年8月8日

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  • Rizal Arifin,
  • Abdurrouf,
  • Zulkarnain,
  • Ida Widaningrum,
  • Yoyok Winardi,
  • Norhasnidawani Johari,
  • Darminto

摘要

This investigation examines the catalytic properties and structural alterations of Pt80 and Ni20Pt60 clusters during CH4 dissociation and H2 production at 2000 K via reactive molecular simulations. Ni20Pt60 demonstrates an enhanced initial catalytic performance due to more robust CH4 adsorption (− 3.2 eV for H and − 12.0 eV for C), resulting in accelerated dissociation rates compared to Pt80. Despite transitioning to a liquid state at elevated temperatures, Ni20Pt60 maintains its structural stability. Conversely, Pt80 retains partial crystallinity but experiences substantial degradation as carbon atoms diffuse into the cluster’s subsurface, leading to structural changes of the active sites. The bimetallic Ni20Pt60 cluster exhibits stability and a higher initial catalytic efficacy, making it a promising candidate for methane decomposition and hydrogen generation, particularly in the initial stages of the reaction. Further research should focus on optimizing the Ni/Pt ratio and examining support materials to enhance the thermal stability and long-term catalytic performance.

Graphical abstract