Molecular dynamics simulation of energy transfer in reaction process near supported nanoparticle catalyst

Recent studies of catalysis have highlighted the importance heat-driven reaction enhancement, suggesting need for improved understanding heat transfer in vicinity catalyst particles process. Specifically, it is essential and necessary to understand transferred surrounding gas molecules surface. In present study, we developed a method estimate ratio particle framework ReaxFF. A molecular dynamics (MD) simulation using ReaxFF reactive force field applied case carbon monoxide oxidation on surface platinum nanoparticle. To amount thermal energy during reaction, propose calculation interfacial conductance (ITC) between solid The was calculated from results MD simulation, conduction substrate ITC. This study found that same order as catalytic process investigated.