Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43896819" target="_blank" >RIV/60461373:22340/14:43896819 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.cej.2014.02.004" target="_blank" >http://dx.doi.org/10.1016/j.cej.2014.02.004</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cej.2014.02.004" target="_blank" >10.1016/j.cej.2014.02.004</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2

Popis výsledku v původním jazyce

During the last decade, quantum-chemical calculations of surface reactions have become well established for the design of catalytic sites. However, the corresponding methods allowing optimization of adequate pore structures for catalyst supports have sofar not reached the same level of sophistication. This holds in particular for realistic pore systems that can be practically synthesized with a reasonable effort. We propose a strategy that enables virtual prototyping and computational optimization of the pore system of a solid catalyst. The method combines template-assisted synthesis of porous metal oxides with tunable pore-space morphology, 3D imaging of the catalysts nanostructure by the state-of-the-art tomography in HAADF STEM mode, and multi-scale mathematical modeling that provides computational evaluation of the pore size distribution, effective diffusivity and tortuosity in the reconstructed system as well as macroscopic performance of the catalytic layer in terms of reactant

Název v anglickém jazyce

Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2

Popis výsledku anglicky

During the last decade, quantum-chemical calculations of surface reactions have become well established for the design of catalytic sites. However, the corresponding methods allowing optimization of adequate pore structures for catalyst supports have sofar not reached the same level of sophistication. This holds in particular for realistic pore systems that can be practically synthesized with a reasonable effort. We propose a strategy that enables virtual prototyping and computational optimization of the pore system of a solid catalyst. The method combines template-assisted synthesis of porous metal oxides with tunable pore-space morphology, 3D imaging of the catalysts nanostructure by the state-of-the-art tomography in HAADF STEM mode, and multi-scale mathematical modeling that provides computational evaluation of the pore size distribution, effective diffusivity and tortuosity in the reconstructed system as well as macroscopic performance of the catalytic layer in terms of reactant

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CI - Průmyslová chemie a chemické inženýrství

OECD FORD obor

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Projekt

<a href="/cs/project/GAP106%2F10%2F1568" target="_blank" >GAP106/10/1568: Optimalizace transportních a katalytických vlastností porézních materiálů na mikro- a nano-úrovni s využitím 3D digitální rekonstrukce</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Chemical Engineering Journal

ISSN

1385-8947

e-ISSN

—

Svazek periodika

248

Číslo periodika v rámci svazku

NEUVEDEN

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

14

Strana od-do

49-62

Kód UT WoS článku

000324296400022

EID výsledku v databázi Scopus

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