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Starting from the base-case of Na-ETS-10, other extra framework cations such as Li<jats:sup>+<\/jats:sup>, K<jats:sup>+<\/jats:sup>, Rb<jats:sup>+<\/jats:sup> and Cs<jats:sup>+<\/jats:sup> were considered. The DFT calculations were performed with the M06-L functional and were corrected for basis set superposition error with the counterpoise method in order to provide accurate and robust geometries and adsorption energies. For all adsorbates, the adsorption enthalpies decrease in the order Li<jats:sup>+<\/jats:sup>&gt;Na<jats:sup>+<\/jats:sup>&gt;K<jats:sup>+<\/jats:sup>&gt;Rb<jats:sup>+<\/jats:sup>&gt;Cs<jats:sup>+<\/jats:sup>, while adsorbate \u2013 cation interaction distances increase along the same order. For the two extreme cases, the enthalpies calculated at the M06-L\/6-31++G** level of theory for CH<jats:sub>4<\/jats:sub>, N<jats:sub>2<\/jats:sub>, CO<jats:sub>2<\/jats:sub>, and H<jats:sub>2<\/jats:sub>O interaction with Li<jats:sup>+<\/jats:sup>(Cs<jats:sup>+<\/jats:sup>) exchanged materials are \u221221.8 (\u22121.7) kJ\u00b7mol<jats:sup>\u22121<\/jats:sup>, \u221219.0 (\u221210.7) kJ\u00b7mol<jats:sup>\u22121<\/jats:sup>, \u221234.4 (\u221221.3) kJ\u00b7mol<jats:sup>\u22121<\/jats:sup>, and \u221270.5 (\u221236.1) kJ\u00b7mol<jats:sup>\u22121<\/jats:sup>, respectively. Additionally, the calculated vibrational frequencies are found to be in quite good agreement with the characteristic vibrational modes of alkali metal cation-exchanged ETS-10 and also with the available experimental frequencies for CH<jats:sub>4<\/jats:sub>, N<jats:sub>2<\/jats:sub>, CO<jats:sub>2<\/jats:sub>, and H<jats:sub>2<\/jats:sub>O interactions with alkali metal cations in the 12-membered channel of ETS-10.<\/jats:p>","DOI":"10.1515\/zkri-2018-2086","type":"journal-article","created":{"date-parts":[[2018,7,28]],"date-time":"2018-07-28T22:15:45Z","timestamp":1532816145000},"page":"483-493","source":"Crossref","is-referenced-by-count":4,"title":["A DFT study on the interaction of small molecules with alkali metal ion-exchanged ETS-10"],"prefix":"10.1515","volume":"234","author":[{"given":"Renjith S.","family":"Pillai","sequence":"first","affiliation":[{"name":"CICECO, Departamento de Qu\u00edmica , Universidade de Aveiro, Campus Universit\u00e1rio de Santiago, P-3810-193 Aveiro, Portugal; and Present address: Department of Chemistry, SRM Institute of Science and Technology , Kattankulathur 603203, Tamil Nadu , India"}]},{"given":"Miguel","family":"Jorge","sequence":"additional","affiliation":[{"name":"Department of Chemical and Process Engineering , University of Strathclyde , 75 Montrose Street , Glasgow G1 1XJ , UK"}]},{"given":"Jos\u00e9 R.B.","family":"Gomes","sequence":"additional","affiliation":[{"name":"CICECO, Departamento de Qu\u00edmica , Universidade de Aveiro, Campus Universit\u00e1rio de Santiago , P-3810-193 Aveiro , Portugal , Tel.: +351 234401423, Fax: +351 234401470"}]}],"member":"374","published-online":{"date-parts":[[2018,7,28]]},"reference":[{"key":"2023040103563119431_j_zkri-2018-2086_ref_001_w2aab3b7b7b1b6b1ab2b1b1Aa","unstructured":"Frequently Asked Questions About Landfill Gas and How It Affects Public Health, Safety, and the Environment; United States Environmental Protection Agency, Office of Air and Radiation. 2008, http:\/\/www.midland-mi.org\/DocumentCenter\/View\/1858\/Midland-Green-Project."},{"key":"2023040103563119431_j_zkri-2018-2086_ref_002_w2aab3b7b7b1b6b1ab2b1b2Aa","doi-asserted-by":"crossref","unstructured":"R. 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Li, \u201cExtracting\u201d the key fragment in ETS-10 crystallization and its application in AM-6 assembly. Chemistry2012, 18, 12078.","DOI":"10.1002\/chem.201200875"},{"key":"2023040103563119431_j_zkri-2018-2086_ref_025_w2aab3b7b7b1b6b1ab2b1c25Aa","doi-asserted-by":"crossref","unstructured":"R. S. Pillai, M. Jorge, J. R. B. Gomes, Interaction of atmospheric gases with ETS-10: a DFT study. Microp. Mesopor. Mater.2014, 190, 38.","DOI":"10.1016\/j.micromeso.2014.01.022"},{"key":"2023040103563119431_j_zkri-2018-2086_ref_026_w2aab3b7b7b1b6b1ab2b1c26Aa","doi-asserted-by":"crossref","unstructured":"S. B. Waghmode, R. Vetrivel, C. S. Gopinath, S. Sivasanker, Influence of cation exchange on M-Pt-ETS-10 molecular sieve: correlation between ab initio results, catalytic activity, and physicochemical investigations. J. Phys. Chem. 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Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, D. J. Fox, Gaussian 09, Rev. B.01. Gaussian, Inc., Wallingford, CT, 2009."},{"key":"2023040103563119431_j_zkri-2018-2086_ref_030_w2aab3b7b7b1b6b1ab2b1c30Aa","unstructured":"M. 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