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

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

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 so far 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 conversion. This general approach is demonstrated on mesoporous TiO2 layers. 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 so far 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 conversion. This general approach is demonstrated on mesoporous TiO2 layers. (en)
Title	Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2 Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2 (en)
skos:prefLabel	Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2 Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2 (en)
skos:notation	RIV/60461373:22340/14:43896819!RIV15-GA0-22340___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP106/10/1568)
http://linked.open...iv/cisloPeriodika	NEUVEDEN
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Marek, Miloš Kočí, Petr Novák, Vladimír
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	40563
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/14:43896819
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	diffusion; multi-scale mathematical modeling; electron tomography; synthesis; nanocasting; catalyst (en)
http://linked.open.../riv/klicoveSlovo	electron tomography diffusion synthesis catalyst multi-scale mathematical modeling nanocasting
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[9CDA637AEF93]
http://linked.open...i/riv/nazevZdroje	Chemical Engineering Journal
http://linked.open...in/vavai/riv/obor	CI
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Optimization of transport and catalytic properties of porous materials on micro- and nano-scale using 3D digital reconstruction methods
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	248
http://linked.open...iv/tvurceVysledku	Kočí, Petr Marek, Miloš Novák, Vladimír Winter, B. Butz, B. Kraehnert, R. Ortel, E. Paul, B. Spiecker, E.
http://linked.open...ain/vavai/riv/wos	000324296400022
issn	1385-8947
number of pages	14 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cej.2014.02.004
http://localhost/t...ganizacniJednotka	22340

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