This HTML5 document contains 53 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n10http://localhost/temp/predkladatel/
n18http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n5http://linked.opendata.cz/resource/domain/vavai/projekt/
n11http://linked.opendata.cz/ontology/domain/vavai/
n19http://linked.opendata.cz/resource/domain/vavai/zamer/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n16http://bibframe.org/vocab/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n6http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n9http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n15http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n20http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F00216275%3A25310%2F07%3A00006250%21RIV12-MSM-25310___/
n12http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n17http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n4http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n8http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F00216275%3A25310%2F07%3A00006250%21RIV12-MSM-25310___
rdf:type
n11:Vysledek skos:Concept
dcterms:description
Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and omega(CO)/r(CO) correlation. Both, C-O stretching frequency and interaction energy of adsorption complexes were investigated. Interplay between calculated and experimental results led to identification of the following adsorbed species: (i) C-down monocarbonyls formed on single Na+ sites, characterized by an infrared absorption band at 2175 cm(-1); (ii) O-down isocarbonyls showing a characteristic IR absorption band at 2113 cm(-1) and (iii) bridged Na+center dot center dot center dot CO center dot center dot center dot Na+ complexes formed on dual cation sites constituted by a pair of nearby Na+ ions, and characterized by an IR absorption band at 2158 cm(-1) The bridged carbonyl complex was found to be about 4 kJ mol(-1) more stable than the C-down monocarbonyl, despite its smaller C-O stretching frequency. The least stable adsorption complex is the O-down (isocarbonyl) species formed on single Na+ sites. Besides carrying out a detailed characterization of the CO/Na-FER system, investigation of the bridged CO complex on dual cation sites was one of the main aims pursued; such a novel type of CO adsorption complex was described very recently, for the first time, for the case of CO adsorbed on K-FER [J. Phys. Chem. B 110 (2006) 22542]. Carbon monoxide adsorption on Na-FER was studied by a combination of variable-temperature IR spectroscopy and computational methods involving, mainly, periodic density functional theory and omega(CO)/r(CO) correlation. Both, C-O stretching frequency and interaction energy of adsorption complexes were investigated. Interplay between calculated and experimental results led to identification of the following adsorbed species: (i) C-down monocarbonyls formed on single Na+ sites, characterized by an infrared absorption band at 2175 cm(-1); (ii) O-down isocarbonyls showing a characteristic IR absorption band at 2113 cm(-1) and (iii) bridged Na+center dot center dot center dot CO center dot center dot center dot Na+ complexes formed on dual cation sites constituted by a pair of nearby Na+ ions, and characterized by an IR absorption band at 2158 cm(-1) The bridged carbonyl complex was found to be about 4 kJ mol(-1) more stable than the C-down monocarbonyl, despite its smaller C-O stretching frequency. The least stable adsorption complex is the O-down (isocarbonyl) species formed on single Na+ sites. Besides carrying out a detailed characterization of the CO/Na-FER system, investigation of the bridged CO complex on dual cation sites was one of the main aims pursued; such a novel type of CO adsorption complex was described very recently, for the first time, for the case of CO adsorbed on K-FER [J. Phys. Chem. B 110 (2006) 22542].
dcterms:title
Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER
skos:prefLabel
Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER Periodic Density Functional and FTIR Spectroscopic Studies on CO Adsorption on the Zeolite Na-FER
skos:notation
RIV/00216275:25310/07:00006250!RIV12-MSM-25310___
n3:aktivita
n12:Z n12:S n12:P
n3:aktivity
P(KJB4040402), P(LC512), S, Z(AV0Z40550506), Z(MSM0021627501)
n3:cisloPeriodika
1-3
n3:dodaniDat
n8:2012
n3:domaciTvurceVysledku
n18:7420900 n18:9333312
n3:druhVysledku
n4:J
n3:duvernostUdaju
n9:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
440992
n3:idVysledku
RIV/00216275:25310/07:00006250
n3:jazykVysledku
n15:eng
n3:klicovaSlova
variable-temperature FTIR; periodic DFT; Na-FER; dual cation sites; CO adsorption
n3:klicoveSlovo
n6:dual%20cation%20sites n6:CO%20adsorption n6:Na-FER n6:variable-temperature%20FTIR n6:periodic%20DFT
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[D43566F0B258]
n3:nazevZdroje
Microporous and Mesoporous Materials
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
7
n3:projekt
n5:LC512 n5:KJB4040402
n3:rokUplatneniVysledku
n8:2007
n3:svazekPeriodika
106
n3:tvurceVysledku
Delgado, Rodrigez Nachtigall, Petr Arean, Carlos Otero Frolich, Karel Bauca, Lopez Bulánek, Roman Palomino, Gemma Turnes
n3:wos
000251203400020
n3:zamer
n19:AV0Z40550506 n19:MSM0021627501
s:issn
1387-1811
s:numberOfPages
12
n16:doi
10.1016/j.micromeso.2007.02.049
n10:organizacniJednotka
25310