Role of cation size for hydrogen carbonate stabilization and modification of the zeolite-CO2 interaction energy: computational analysis in alkali Y zeolites
作者： A.V. Larin
DOI: 10.1016/J.MICROMESO.2016.03.031
关键词: Co2 adsorption 、 Carbonate 、 Adsorption 、 Inorganic chemistry 、 Zeolite 、 Alkali metal 、 Interaction energy 、 Chemistry 、 Computational analysis 、 Hydrogen
摘要: Abstract The energies of CO2 interaction with MeY zeolites containing different alkali cations (Me = Li, Na, K, Cs) at small coverage are studied using DFT modeling (PBE, PBE-D2, optPBE-vdW, optB88-vdW, and optB86b-vdW functionals). role HCO3− is analyzed to explain unusual decreasing order the heats adsorption in sequence CsY > KY > NaY > LiY recently observed. largest isosteric heat CsY assigned interactions whose maximum concentration was confirmed via IR tools.
sci-hub.se 参考文章(50)
A. Martin-Calvo, J. B. Parra, C. O. Ania, S. Calero, Insights on the Anomalous Adsorption of Carbon Dioxide in LTA Zeolites Journal of Physical Chemistry C. ,vol. 118, pp. 25460- 25467 ,(2014) , 10.1021/JP507431C
W. J. Mortier, H. J. Bosmans, Location of univalent cations in synthetic zeolites of the Y and X type with varying silicon to aluminum ratio. I. Hydrated potassium exchanged forms The Journal of Physical Chemistry. ,vol. 75, pp. 3327- 3334 ,(1971) , 10.1021/J100690A022
Rosario Hernández-Huesca, Lourdes Dı́az, Gelacio Aguilar-Armenta, Adsorption equilibria and kinetics of CO2, CH4 and N2 in natural zeolites Separation and Purification Technology. ,vol. 15, pp. 163- 173 ,(1999) , 10.1016/S1383-5866(98)00094-X
E. Garrone, B. Bonelli, C. Lamberti, B. Civalleri, M. Rocchia, P. Roy, C. Otero Areán, Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy and ab initio modeling Journal of Chemical Physics. ,vol. 117, pp. 10274- 10282 ,(2002) , 10.1063/1.1519254
Stacey E. Siporin, Brian C. McClaine, Robert J. Davis, Adsorption of N2 and CO2 on Zeolite X Exchanged with Potassium, Barium, or Lanthanum Langmuir. ,vol. 19, pp. 4707- 4713 ,(2003) , 10.1021/LA020971N
Ocean Cheung, Niklas Hedin, Zeolites and related sorbents with narrow pores for CO2 separation from flue gas RSC Advances. ,vol. 4, pp. 14480- 14494 ,(2014) , 10.1039/C3RA48052F
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Dana Nachtigallová, Ota Bludský, Carlos Otero Areán, Roman Bulánek, Petr Nachtigall, The vibrational dynamics of carbon monoxide in a confined space—CO in zeolites Physical Chemistry Chemical Physics. ,vol. 8, pp. 4849- 4852 ,(2006) , 10.1039/B612238H
J. W. Ward, H. W. Habgood, The Infrared Spectra of Carbon Dioxide Adsorbed on Zeolite X The Journal of Physical Chemistry. ,vol. 70, pp. 1178- 1182 ,(1966) , 10.1021/J100876A034