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

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.