Ab Initio Molecular Dynamics Study of Carbon Deactivation in Metal-Dispersed Molten Salts for Methane Pyrolysis

Methane pyrolysis is a promising route for CO2-free hydrogen production, but metal catalysts often suffer from deactivation due to carbon deposition. Performing this reaction in molten salt media can mitigate this by facilitating carbon separation, but their inherent low activity requires enhancement through dispersed metals. This study will explore how various molten salts influence metal activity and deactivation, providing insights into optimizing these systems for sustained catalytic performance. The findings will guide the design of efficient, deactivation-resistant systems for methane pyrolysis.