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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 103, 2005 - Issue 18: A Special Issue in Honour of Professor Victor Saunders

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Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

P. Ugliengo * Dipartimento di Chimica IFM and NIS–Nanostructured Interfaces and Surfaces–Centre of Excellence, Università di Torino, Via P. Giuria, 7. 10125 Torino, Italy

C. Busco Dipartimento DiSCAFF, Università del Piemonte Orientale, “A. Avogadro”, Via Bovio, 6. 28100 Novara, Italy

B. Civalleri Dipartimento di Chimica IFM and NIS–Nanostructured Interfaces and Surfaces–Centre of Excellence, Università di Torino, Via P. Giuria, 7. 10125 Torino, Italy

C. M. Zicovich-Wilson Facultad de Ciencias, Universidad Autonoma del Estado, de Morelos, Av. Universidad 1001, Col. Chamilpa, 62210 Cuernavaca (Morelos), Mexico

Pages 2559-2571 | Received 22 Apr 2004, Accepted 31 Aug 2004, Published online: 19 Aug 2006

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https://doi.org/10.1080/00268970500180865

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Huan V. Doan, Ka Ming Leung, Valeska P. Ting & Asel Sartbaeva. (2021) Effect of mono- and divalent extra-framework cations on the structure and accessibility of porosity in chabazite zeolites. CrystEngComm 23:4, pages 857-863.
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Yosra Ben Torkia, Wouroud Sghaier, Nadia Bouaziz & Abdelmottaleb Ben Lamine. (2021) Xenon adsorption isotherms on chabazite. Statistical physics modeling investigation: Adsorption energy and pore size distributions computation. Journal of Environmental Chemical Engineering 9:1, pages 104733.
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Lou Gao, Gang Li, Zhizheng Sheng, Yi Tang & Yahong Zhang. (2020) Alkali-metal-ions promoted Zr-Al-Beta zeolite with high selectivity and resistance to coking in the conversion of furfural toward furfural alcohol. Journal of Catalysis 389, pages 623-630.
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Jie Liang, Jiangbo Li, Xin Li, Kaili Liu, Liu Wu & Guangcun Shan. (2020) The sorption behavior of CHA-type zeolite for removing radioactive strontium from aqueous solutions. Separation and Purification Technology 230, pages 115874.
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Federica Trudu, Gloria Tabacchi & Ettore Fois. (2019) Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite. American Mineralogist 104:11, pages 1546-1555.
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Jérôme Rey, Pascal Raybaud & Céline Chizallet. (2017) Ab Initio Simulation of the Acid Sites at the External Surface of Zeolite Beta. ChemCatChem 9:12, pages 2176-2185.
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Tobias C. Keller, Miroslav Položij, Begoña Puértolas, Ho Viet Thang, Petr Nachtigall & Javier Pérez-Ramírez. (2016) Understanding the Structure of Cationic Sites in Alkali Metal-Grafted USY Zeolites. The Journal of Physical Chemistry C 120:9, pages 4954-4960.
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Ho Viet Thang, Karel Frolich, Mariya Shamzhy, Pavla Eliášová, Miroslav Rubeš, Jiří Čejka, Roman Bulánek & Petr Nachtigall. (2016) The effect of the zeolite pore size on the Lewis acid strength of extra-framework cations. Physical Chemistry Chemical Physics 18:27, pages 18063-18073.
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Michael Fischer, Montserrat Rodríguez Delgado, Carlos Otero Areán & Clara Oliver Duran. (2015) CO adsorption complexes in zeolites: How does the inclusion of dispersion interactions affect predictions made from DFT calculations? The case of Na-CHA. Theoretical Chemistry Accounts 134:7.
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Karell Valdiviés Cruz, Anabel Lam & Claudio M. Zicovich-Wilson. (2014) Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite. The Journal of Physical Chemistry A 118:31, pages 5779-5789.
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Víctor Posligua, Cesar H. Zambrano & Fernando Javier Torres. (2013) Estudio Teórico Cuanto Mecánico de Cristales Formados por Nanoclusters de Nitruro de Boro [BiNi, i = 12]. ACI Avances en Ciencias e Ingenierías 5:1.
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Trong D. Pham, Qingling Liu & Raul F. Lobo. (2012) Carbon Dioxide and Nitrogen Adsorption on Cation-Exchanged SSZ-13 Zeolites. Langmuir 29:2, pages 832-839.
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P. Nachtigall, M. R. Delgado, D. Nachtigallova & C. O. Arean. (2012) The nature of cationic adsorption sites in alkaline zeolites—single, dual and multiple cation sites. Phys. Chem. Chem. Phys. 14:5, pages 1552-1569.
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Roman Bulanek, Karel Frolich, Pavel Cicmanec, Dana Nachtigallova, Angeles Pulido & Petr Nachtigall. (2011) Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites. The Journal of Physical Chemistry C 115:27, pages 13312-13321.
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Firas N. Ridha & Paul A. Webley. (2010) Entropic effects and isosteric heats of nitrogen and carbon dioxide adsorption on chabazite zeolites. Microporous and Mesoporous Materials 132:1-2, pages 22-30.
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C. M. Zicovich-Wilson, M. L. San Román & A. Ramírez-Solís. (2010) Mechanism of F − Elimination from Zeolitic D4R Units: A Periodic B3LYP Study on the Octadecasil Zeolite . The Journal of Physical Chemistry C 114:7, pages 2989-2995.
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Yoana Pérez-Badell, Xavier Solans-Monfort, Mariona Sodupe & Luis A. Montero. (2010) A DFT periodic study on the interaction between O 2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet–singlet energy gap . Phys. Chem. Chem. Phys. 12:2, pages 442-452.
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Firas N. Ridha & Paul A. Webley. (2009) Investigation of the possibility of low pressure encapsulation of carbon dioxide in potassium chabazite (KCHA) and sodium chabazite (NaCHA) zeolites. Journal of Colloid and Interface Science 337:2, pages 332-337.
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Firas N. Ridha & Paul A. Webley. (2009) Anomalous Henry's law behavior of nitrogen and carbon dioxide adsorption on alkali-exchanged chabazite zeolites. Separation and Purification Technology 67:3, pages 336-343.
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Ryotaro Kumashiro, Kazuhiko Fujie, Aki Kondo, Toshinori Mori, Mahiko Nagao, Hisayoshi Kobayashi & Yasushige Kuroda. (2009) Development of a new analysis method evaluating adsorption energies for the respective ion-exchanged sites on alkali-metal ion-exchanged ZSM-5 utilizing CO as a probe molecule: IR-spectroscopic and calorimetric studies combined with a DFT method. Physical Chemistry Chemical Physics 11:25, pages 5041.
Crossref

P. Nachtigall, O. Bludský, L. Grajciar, D. Nachtigallová, M. R. Delgado & C. O. Areán. (2009) Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite. Phys. Chem. Chem. Phys. 11:5, pages 791-802.
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Firas N. Ridha, Yunxia Yang & Paul A. Webley. (2009) Adsorption characteristics of a fully exchanged potassium chabazite zeolite prepared from decomposition of zeolite Y. Microporous and Mesoporous Materials 117:1-2, pages 497-507.
Crossref

Robson Fernandes de Farias. 2009. Chemistry on Modified Oxide and Phosphate Surfaces - Fundamentals and Applications. Chemistry on Modified Oxide and Phosphate Surfaces - Fundamentals and Applications 113 197 .

C. Otero Areán. (2008) Dinitrogen and carbon monoxide hydrogen bonding in protonic zeolites: Studies from variable-temperature infrared spectroscopy. Journal of Molecular Structure 880:1-3, pages 31-37.
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A. V. Larin, D. N. Trubnikov & D. P. Vercauteren. (2007) The cumulative coordinate method for describing the electrostatic potential and field in silica zeolite polymorphs. Russian Journal of Physical Chemistry A 81:12, pages 2003-2015.
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Alexei M. Shor, Elena A. Ivanova Shor, Vladimir A. Nasluzov, Georgi N. Vayssilov & Notker Rösch. (2007) First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region To Minimize Boundary Effects on the Quantum Region. Journal of Chemical Theory and Computation 3:6, pages 2290-2300.
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P. Nachtigall, M. Rodríguez Delgado, K. Frolich, R. Bulánek, G. Turnes Palomino, C. López Bauçà & C. Otero Areán. (2007) Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER. Microporous and Mesoporous Materials 106:1-3, pages 162-173.
Crossref

C. Otero Areán, D. Nachtigallová, P. Nachtigall, E. Garrone & M. Rodríguez Delgado. (2007) Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites—the interplay of infrared spectroscopy and theoretical calculations. Phys. Chem. Chem. Phys. 9:12, pages 1421-1437.
Crossref

Petr Nachtigall & Joachim Sauer. 2007. Introduction to Zeolite Science and Practice. Introduction to Zeolite Science and Practice 701 XXI .

F. J. Torres, B. Civalleri, C. Pisani & P. Ugliengo. (2006) An Ab Initio Periodic Study of Acidic Chabazite as a Candidate for Dihydrogen Storage. The Journal of Physical Chemistry B 110:21, pages 10467-10474.
Crossref

P. Nachtigall & R. Bulánek. (2006) Theoretical investigation of site-specific characteristics of CO adsorption complexes in the Li+-FER zeolite. Applied Catalysis A: General 307:1, pages 118-127.
Crossref

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Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

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Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code

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