Publication detail

Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study

Year: 2017

Type of publication: článek v odborném periodiku

Name of source: Physical Chemistry Chemical Physics

Publisher name: Royal Society of Chemistry

Place: Cambridge

Page from-to: 16533-16540

Titles:

Language	Name	Abstract	Keywords
cze	Adsorpce metanu na ADOR zeolitech: kombinovaná experimentální a DFT/CC studie	Fyzikální adsorpce metanu na molekulárních sítech byla studována kombinací experimentálních a teoretických metod. DFT/CC metoda byla použita pro teoretické výpočty. Výsledky teoretickho výpočtu velmi dobře souhlasili s experimentálními výsledky adsorpčních tepel pro řadu studovaných zeolitů.	molekulární dynamika; nanoporézní materiály; simulace; silikáty; difúze
eng	Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study	Physical adsorption of methane in purely siliceous molecular sieves prepared by a recently discovered synthetic pathway using 2D zeolites as nanoscale building blocks has been investigated by means of combined experimental and theoretical approaches. The DFT/CC-based method has been tested on ADOR zeolites of the UTL family and a few experimentally well-characterized siliceous zeolites. Excellent agreement between theoretical and experimental heats of adsorption has been found for OKO, PCR, MFI, CHA and AEI zeolites. The observed discrepancy for the UTL germanosilicate (2 kJ mol(-1)) has been plausibly explained using a simple model of D4R defects. The proposed methodology can be used as a reliable characterization tool for newly synthesized silica nanomaterials.	molecular-dynamics; force-fields; nanoporous materials; simulations; silicalite; diffusion; hydrogen; approximation; frameworks

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