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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2
Original language 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 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
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CI - Industrial chemistry and chemical engineering
OECD FORD branch
—

Project
<a href="/en/project/GAP106%2F10%2F1568" target="_blank" >GAP106/10/1568: Optimization of transport and catalytic properties of porous materials on micro- and nano-scale using 3D digital reconstruction methods</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)