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

• Published in: Journal of Thermal Science and Technology Vol. 18; no. 1; p. 22-00384
• Main Authors: FUJII, Yusaku, FUJIWARA, Kunio, TSUSHIMA, Shohji, SHIBAHARA, Masahiko
• Format: Journal Article
• Language: English
• Published: Tokyo The Japan Society of Mechanical Engineers and The Heat Transfer Society of Japan 01.01.2023; Japan Science and Technology Agency; The Japan Society of Mechanical Engineers
• Subjects: Catalysis; Catalysts; Catalytic reaction; Conduction heating; Conductive heat transfer; Energy transfer; Heat of reaction; Mathematical analysis; Molecular dynamics; Molecular dynamics simulation; Nanoparticles; Oxidation; ReaxFF; Simulation; Solid surfaces; Substrates; Thermal conductance; Thermal conductivity; Thermal energy
• ISSN: 1880-5566; 1880-5566
• DOI: 10.1299/jtst.22-00384

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