Size-dependent interfacial thermal transport in supported platinum nanocatalysts

An approach-to-equilibrium molecule dynamics simulation was used to study the heat transfer process and corresponding thermal conductivity of graphene and TiO2-supported platinum (Pt) nanoparticles. The results showed that the larger the number of supported Pt atoms, the faster the particles and support reached the thermal equilibrium. The increased number of supported atoms and the enhanced metalsupport interactions (MSIs) led to increased interfacial thermal conductance. According to the analysis of the phonon density of states, the increased interfacial thermal conductance was attributed to the vibrational frequencies of the particles and TiO2 support (strong MSI) being concentrated in the lowfrequency region, improving the degree of coupling and promoting heat transfer. In addition, by combining a large amount of simulation data and existing models, we established a simple prediction model for evaluating the interfacial thermal conductance of supported Pt catalysts. (c) 2023 Elsevier Ltd. All rights reserved.

Automated summary

An approach-to-equilibrium molecule dynamics simulation was performed to investigate the heat transfer process and thermal conductivity of graphene and TiO2-supported platinum nanoparticles. Results revealed that a higher number of supported Pt atoms led to faster thermal equilibrium. The increased number of supported atoms and enhanced metal-support interactions resulted in higher interfacial thermal conductance. The analysis of phonon density of states indicated that the increased interfacial thermal conductance was attributed to concentrated vibrational frequencies in the low-frequency region, improving coupling and promoting heat transfer. Furthermore, a simple prediction model for evaluating the interfacial thermal conductance of supported Pt catalysts was established.