Thermodynamics and kinetics of interconversion between platinum nanoparticles and cations in zeolites

Jayaraman, Anupama; Wijerathne, Asanka; Mandal, Keka; Gounder, Rajamani; Paolucci, Christopher

doi:10.1016/j.jcat.2024.115507

Title: Thermodynamics and kinetics of interconversion between platinum nanoparticles and cations in zeolites

Journal Article · 21 April 2024 · Journal of Catalysis

DOI: https://doi.org/10.1016/j.jcat.2024.115507 · OSTI ID:2339570

Jayaraman, Anupama ^[1]; Wijerathne, Asanka ^[1]; Mandal, Keka ^[1]; Gounder, Rajamani ^[2]; Paolucci, Christopher ^[1]

University of Virginia, Charlottesville, VA (United States)
Purdue University, West Lafayette, IN (United States)

In metal-containing zeolites, sintering and redispersion processes exercise control over the identity of metal site structures, but the thermodynamic and kinetic factors that influence these molecular-level processes are not completely understood. Furthermore, we assess the ability of first principles informed free energy models (for supported and unsupported nanoparticles) and kinetic models integrating Ostwald ripening with atom trapping to describe the interconversion between Pt cations and nanoparticles encapsulated in chabazite (CHA) zeolites. Density functional theory-derived thermodynamic phase diagrams show that the interconversion between cations, favored in oxidizing environments, and particles, favored in reducing environments, is fully reversible within a wide range of their respective conditions (temperatures and pressures) for CHA and several other zeolite topologies. Kinetic Monte Carlo simulations of Pt redispersion are consistent with experimentally observed redispersion kinetics of encapsulated Pt nanoparticles in CHA zeolites, and model results suggest the zeolite host imparts additional stability for Pt nanoparticles. We envision our thermodynamic and kinetic models for Pt-CHA are also capable of describing nanoparticle and cation interconversions for other zeolite frameworks under similar conditions.

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Research Organization:: Purdue Univ., West Lafayette, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0019026

OSTI ID:: 2339570

Alternate ID(s):: OSTI ID: 2346249

Journal Information:: Journal of Catalysis, Vol. 434; ISSN 0021-9517

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Zeolite
Ion-exchange
Encapsulation
Platinum
Kinetic Monte Carlo
Ostwald Ripening

Title: Thermodynamics and kinetics of interconversion between platinum nanoparticles and cations in zeolites

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