CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA
作者： Michael Fischer , Montserrat Rodríguez Delgado , Carlos Otero Areán , Clara Oliver Duran
DOI: 10.1007/S00214-015-1692-9
关键词: Carbon monoxide 、 Carbon atom 、 Chabazite 、 Dispersion (chemistry) 、 Computational chemistry 、 Physical chemistry 、 Infrared spectroscopy 、 Chemistry 、 Adsorption 、 Density functional theory 、 Molecule
摘要: … interacting through the carbon atom with single adsorption sites of the zeolite. Very minor IR … of CO molecules interacting through the oxygen atom with single Na + cations, thus forming …
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E Broclawik, J Datka, B Gil, W Piskorz, P Kozyra, The interaction of CO, N 2 and NO with Cu cations in ZSM-5: quantum chemical description and IR study Topics in Catalysis. ,vol. 11, pp. 335- 341 ,(2000) , 10.1023/A:1027235511555
M. M. J. Treacy, J. B. Higgins, R. von Ballmoos, Collection of Simulated Xrd Powder Patterns for Zeolites ,(1984)
AA Tsyganenko, E Escalona Platero, C Otero Areán, Edoardo Garrone, A Zecchina, None, Variable‐temperature IR spectroscopic studies of CO adsorbed on Na‐ZSM‐5 and Na‐Y zeolites Catalysis Letters. ,vol. 61, pp. 187- 192 ,(1999) , 10.1023/A:1019089309446
Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow, Advances in theory and their application within the field of zeolite chemistry. Chemical Society Reviews. ,vol. 44, pp. 7044- 7111 ,(2015) , 10.1039/C5CS00029G
C. Otero Areán, M. Rodríguez Delgado, K. Frolich, R. Bulánek, A. Pulido, G. Fiol Bibiloni, P. Nachtigall, Computational and Fourier Transform Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on the Zeolites Na-ZSM-5 and K-ZSM-5: Evidence of Dual-Cation Sites Journal of Physical Chemistry C. ,vol. 112, pp. 4658- 4666 ,(2008) , 10.1021/JP7109934
Angeles Pulido, Petr Nachtigall, Montserrat Rodríguez Delgado, Carlos Otero Areán, Computational and Variable‐Temperature Infrared Spectroscopic Studies on Carbon Monoxide Adsorption on Zeolite Ca‐A ChemPhysChem. ,vol. 10, pp. 1058- 1065 ,(2009) , 10.1002/CPHC.200800843
Jeffrey P. Merrick, Damian Moran, Leo Radom, An Evaluation of Harmonic Vibrational Frequency Scale Factors Journal of Physical Chemistry A. ,vol. 111, pp. 11683- 11700 ,(2007) , 10.1021/JP073974N
AA Tsyganenko, P Yu Storozhev, C Otero Areán, None, IR-Spectroscopic Study of the Binding Isomerism of Adsorbed Molecules Kinetics and Catalysis. ,vol. 45, pp. 530- 540 ,(2004) , 10.1023/B:KICA.0000038081.43384.56
P. Ugliengo *, C. Busco, B. Civalleri, C. M. Zicovich-Wilson, Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code Molecular Physics. ,vol. 103, pp. 2559- 2571 ,(2005) , 10.1080/00268970500180865
S.I. Zones, R.A. Van Nordstrand, Novel zeolite transformations: The template-mediated conversion of Cubic P zeolite to SSZ-13 Zeolites. ,vol. 8, pp. 166- 174 ,(1988) , 10.1016/S0144-2449(88)80302-6