Migration of zeolite-encapsulated Pt and Au under reducing environments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10450578" target="_blank" >RIV/00216208:11310/22:10450578 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mc3UmMODMK" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mc3UmMODMK</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cy02270a" target="_blank" >10.1039/d1cy02270a</a>
Alternative languages
Result language
angličtina
Original language name
Migration of zeolite-encapsulated Pt and Au under reducing environments
Original language description
The encapsulation of noble metal atoms into zeolites is a promising route to generate controlled size distributions of stable metal catalysts. Pinning of single metal atoms to particular binding sites represents the optimal atom-efficiency and is a desirous outcome, despite the propensity of metal clusters to sinter. Currently, sintering resistance of noble metals in siliceous and high-silica frameworks is incompletely understood, while the role of influencing factors such as adsorbates and metal element identity, have not been ascertained. Here, we investigate the nature of metal-zeolite interactions, via density functional global structure optimisation and kinetic Monte Carlo simulations of the binding and migration of Pt and Au in a siliceous zeolite with framework topology LTA. We show that strong binding of Pt atoms to the framework severely hinders migration, even in the absence of framework heteroatoms, while Au diffuses freely through the pore. Reducing agents CO and H(2) change the preferred binding site of Pt and flatten the potential energy surface, which reduces migration barriers and thereby promotes particle growth. PtCO is found to represent a compromise between strongly framework-bound Pt(1), and bulky, volatile Pt(CO)(x) clusters, exhibiting fast diffusion. This work provides an atomistic picture of single metal atom kinetics inside high-silica zeolites, which represent a fundamental basis for understanding nano-catalyst deactivation.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GJ20-26767Y" target="_blank" >GJ20-26767Y: Stability of Metal Particles Encapsulated in Zeolites: Multiscale Modelling and Experimental Benchmarking</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Catalysis: Science and Technology
ISSN
2044-4753
e-ISSN
2044-4761
Volume of the periodical
12
Issue of the periodical within the volume
5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
1598-1609
UT code for WoS article
000748367100001
EID of the result in the Scopus database
2-s2.0-85136164289