Sintering Kinetics and Interfacial Heat Transfer Process of Binary Alloy Nanoparticles Catalysts: Molecular Dynamics Simulation

The thermal stability of supported alloy nanocatalysts is a crucial factor limiting the lifespan of catalysts. In this study, molecular dynamics (MD) simulations were employed to investigate the interface heat transfer and sintering kinetics of binary alloy nanoparticles composed of Pt, Ni, and Fe s...

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Published inIndustrial & engineering chemistry research Vol. 63; no. 30; pp. 13356 - 13365
Main Authors Deng, Shengwei, Shi, Feng, Huang, Yudi, Qiu, Chenglong, Wang, Jian-guo
Format Journal Article
LanguageEnglish
Published American Chemical Society 31.07.2024
Subjects
alloy nanoparticles
alloys
graphene
heat transfer
longevity
molecular dynamics
nanocatalysts
potential energy
shrinkage
thermal conductivity
thermal stability
Thermodynamics, Transport, and Fluid Mechanics
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Abstract The thermal stability of supported alloy nanocatalysts is a crucial factor limiting the lifespan of catalysts. In this study, molecular dynamics (MD) simulations were employed to investigate the interface heat transfer and sintering kinetics of binary alloy nanoparticles composed of Pt, Ni, and Fe supported on graphene substrates. Analysis of the crystalline distribution, radial distribution function (RDF), and potential energy variations of the supported particles revealed that significant differences in the atomic radii and interaction energies (potentials) of the metals could lead to the formation of core–shell structures in alloy nanoparticles, whereas the reverse scenario might result in disordered alloy structures, with the particle structure closely tied to its thermal stability. Simulation results of the heat transfer process indicated that core–shell structures could enhance the cooling rate of the particles. Additionally, metal with superior thermal conductivity could increase the contact area between the particles and the substrate, thereby enhancing the interfacial thermal conductivity. Further analysis of the shrinkage of each alloy revealed that when a more stable (judged by the maximum shrinkage of the particles within the same time) metal comprised a higher proportion of the alloy, the particles exhibited greater stability and were less prone to sintering.
AbstractList The thermal stability of supported alloy nanocatalysts is a crucial factor limiting the lifespan of catalysts. In this study, molecular dynamics (MD) simulations were employed to investigate the interface heat transfer and sintering kinetics of binary alloy nanoparticles composed of Pt, Ni, and Fe supported on graphene substrates. Analysis of the crystalline distribution, radial distribution function (RDF), and potential energy variations of the supported particles revealed that significant differences in the atomic radii and interaction energies (potentials) of the metals could lead to the formation of core–shell structures in alloy nanoparticles, whereas the reverse scenario might result in disordered alloy structures, with the particle structure closely tied to its thermal stability. Simulation results of the heat transfer process indicated that core–shell structures could enhance the cooling rate of the particles. Additionally, metal with superior thermal conductivity could increase the contact area between the particles and the substrate, thereby enhancing the interfacial thermal conductivity. Further analysis of the shrinkage of each alloy revealed that when a more stable (judged by the maximum shrinkage of the particles within the same time) metal comprised a higher proportion of the alloy, the particles exhibited greater stability and were less prone to sintering.
Author Shi, Feng
Deng, Shengwei
Huang, Yudi
Wang, Jian-guo
Qiu, Chenglong
AuthorAffiliation Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering
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  email: jgw@zjut.edu.cn
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Snippet The thermal stability of supported alloy nanocatalysts is a crucial factor limiting the lifespan of catalysts. In this study, molecular dynamics (MD)...
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SubjectTerms alloy nanoparticles
alloys
graphene
heat transfer
longevity
molecular dynamics
nanocatalysts
potential energy
shrinkage
thermal conductivity
thermal stability
Thermodynamics, Transport, and Fluid Mechanics
Title Sintering Kinetics and Interfacial Heat Transfer Process of Binary Alloy Nanoparticles Catalysts: Molecular Dynamics Simulation
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