Theoretical and experimental study of CO adsorption on Ca-FER zeolite

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10271760" target="_blank" >RIV/00216208:11310/15:10271760 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216275:25310/15:39899425

Výsledek na webu

<a href="http://ac.els-cdn.com/S0920586114005112/1-s2.0-S0920586114005112-main.pdf?_tid=40643b3e-c8a1-11e4-a81f-00000aab0f6b&acdnat=1426155742_7e6b81e1b2c0fb565fb0e96c78edf63f" target="_blank" >http://ac.els-cdn.com/S0920586114005112/1-s2.0-S0920586114005112-main.pdf?_tid=40643b3e-c8a1-11e4-a81f-00000aab0f6b&acdnat=1426155742_7e6b81e1b2c0fb565fb0e96c78edf63f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cattod.2014.07.029" target="_blank" >10.1016/j.cattod.2014.07.029</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical and experimental study of CO adsorption on Ca-FER zeolite

Popis výsledku v původním jazyce

The interaction of CO with Ca-FER was investigated by a combination of IR spectroscopy an microcalorimetry and by periodic DFT calculations employing the ? / r correlation for calculations of CO stretching frequencie in order to gain more insight on Ca 2+ cation coordination in the FER zeolite and site-specificity of CO stretching frequency in IR spectra of CO/Ca-FER system. Experimental data were interpreted on the basis of a good agreement between experimental and theoretical results. Detailed analysis of both theoretical and experimental results reveals that no individual band can be assigned to specific type of CO-Ca complex or to a one type of Ca 2+ sites. On the contrary,several different type of (poly)carbonyl complexes contribute to each vibrational band discerned in the experimental IR spectra.The band at 2197 cm MINUS SIGN 1 gradually shifting to 2194 cm MINUS SIGN 1 with increasing coverage represents monocar- bonyl at all Ca 2+ sites and most stable dicarbonyls formed on Ca

Název v anglickém jazyce

Theoretical and experimental study of CO adsorption on Ca-FER zeolite

Popis výsledku anglicky

The interaction of CO with Ca-FER was investigated by a combination of IR spectroscopy an microcalorimetry and by periodic DFT calculations employing the ? / r correlation for calculations of CO stretching frequencie in order to gain more insight on Ca 2+ cation coordination in the FER zeolite and site-specificity of CO stretching frequency in IR spectra of CO/Ca-FER system. Experimental data were interpreted on the basis of a good agreement between experimental and theoretical results. Detailed analysis of both theoretical and experimental results reveals that no individual band can be assigned to specific type of CO-Ca complex or to a one type of Ca 2+ sites. On the contrary,several different type of (poly)carbonyl complexes contribute to each vibrational band discerned in the experimental IR spectra.The band at 2197 cm MINUS SIGN 1 gradually shifting to 2194 cm MINUS SIGN 1 with increasing coverage represents monocar- bonyl at all Ca 2+ sites and most stable dicarbonyls formed on Ca

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Catalysis Today

ISSN

0920-5861

e-ISSN

—

Svazek periodika

243

Číslo periodika v rámci svazku

April 2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

53-61

Kód UT WoS článku

000347049900008

EID výsledku v databázi Scopus

2-s2.0-84927804836