Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10480983" target="_blank" >RIV/00216208:11310/24:10480983 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=c50zCZKb3V" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=c50zCZKb3V</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4nr00017j" target="_blank" >10.1039/d4nr00017j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Popis výsledku v původním jazyce

The migration of atoms and small clusters is an important process in sub-nanometre scale heterogeneous catalysis, affecting activity, accessibility and deactivation through sintering. Control of migration can be partially achieved via encapsulation of sub-nanometre metal particles into porous media such as zeolites. However, a general understanding of the migration mechanisms and their sensitivity to particle size and framework environment is lacking. Here, we extend the time-scale and sampling of atomistic simulations of platinum cluster diffusion in siliceous zeolite frameworks, by introducing a reactive neural network potential of density functional quality. We observe that Pt atoms migrate in a qualitatively different manner from clusters, occupying the dense region of the framework and avoiding the free pore space. We also find that for cage-like zeolite CHA there exists a maximum in self diffusivity for the Pt dimer beyond which, confinement effects hinder intercage migration. By extending the quality of sampling, NNP-based methods allow for the discovery of novel dynamical processes at the atomistic scale, bringing modelling closer to operando experimental characterization of catalytic materials.

Název v anglickém jazyce

Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials

Popis výsledku anglicky

The migration of atoms and small clusters is an important process in sub-nanometre scale heterogeneous catalysis, affecting activity, accessibility and deactivation through sintering. Control of migration can be partially achieved via encapsulation of sub-nanometre metal particles into porous media such as zeolites. However, a general understanding of the migration mechanisms and their sensitivity to particle size and framework environment is lacking. Here, we extend the time-scale and sampling of atomistic simulations of platinum cluster diffusion in siliceous zeolite frameworks, by introducing a reactive neural network potential of density functional quality. We observe that Pt atoms migrate in a qualitatively different manner from clusters, occupying the dense region of the framework and avoiding the free pore space. We also find that for cage-like zeolite CHA there exists a maximum in self diffusivity for the Pt dimer beyond which, confinement effects hinder intercage migration. By extending the quality of sampling, NNP-based methods allow for the discovery of novel dynamical processes at the atomistic scale, bringing modelling closer to operando experimental characterization of catalytic materials.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Nanoscale

ISSN

2040-3364

e-ISSN

2040-3372

Svazek periodika

16

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

8108-8118

Kód UT WoS článku

001196220400001

EID výsledku v databázi Scopus

2-s2.0-85189505455