Variable-Temperature IR Spectroscopic and Theoretical Studies on CO(2) Adsorbed in Zeolite K-FER

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10098743" target="_blank" >RIV/00216208:11310/11:10098743 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/11:00368056

Result on the web

<a href="http://dx.doi.org/10.1002/cphc.201000995" target="_blank" >http://dx.doi.org/10.1002/cphc.201000995</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.201000995" target="_blank" >10.1002/cphc.201000995</a>

Result language

angličtina

Original language name

Variable-Temperature IR Spectroscopic and Theoretical Studies on CO(2) Adsorbed in Zeolite K-FER

Original language description

Adsorption of CO2 in K-FER zeolite is investigated by a combination of variable-temperature IR spectroscopy and periodic DFT calculations. Calculated adsorption enthalpies for CO2 adsorption complexes on single extra-framework K+ sites and on dual-cationsites where CO2 interacts simultaneously with two extra-framework K+ cations (-40 and -44 kJ/mol, respectively) are in excellent agreement with experimental values. The analysis of effects on the frequency of the asymmetric CO2 stretching mode nu3 showsthat polarization of CO2 by the K+ cation leads to an increase in nu3, while the interaction of CO2 with the zeolite framework leads to a decrease in nu3. Calculations show that the dispersion interaction does not affect the vibrational frequency of adsorbed CO2.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2011

Confidentiality

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

Name of the periodical

Chemphyschem : a European journal of chemical physics and physical chemistry

ISSN

1439-4235

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

8

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

1435-1443

UT code for WoS article

000290865800006

EID of the result in the Scopus database

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