2014
DOI: 10.1016/j.micromeso.2014.04.036
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Influence of carbonate species on elastic properties of NaX and NaKX zeolites

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Cited by 8 publications
(23 citation statements)
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“…The charges of O z atoms are larger than those of O c atoms in 1.3 times. The slight variation of Bader atomic charges on addition of carbonates is a convenient feature facilitating an application of MC or MD approaches to the carbonates in zeolites . These estimates are important for adsorption modeling when authors try to consider a new set of the charges to take into account the presence of carbonates.…”
Section: Resultsmentioning
confidence: 99%
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“…The charges of O z atoms are larger than those of O c atoms in 1.3 times. The slight variation of Bader atomic charges on addition of carbonates is a convenient feature facilitating an application of MC or MD approaches to the carbonates in zeolites . These estimates are important for adsorption modeling when authors try to consider a new set of the charges to take into account the presence of carbonates.…”
Section: Resultsmentioning
confidence: 99%
“…The stabilization of CO32 deserves a short comment. The intuitive explanation of easier formation of HCO3 with higher exothermic effect compared with CO32 is the smaller charge of HCO3 (−0.868 against −1.690 e in Table ). The higher charge should be related to the large quantity (four) of NaIII cations shifted by an essential vector of 1.404 Å and more (Table ) to optimize chemisorbed CO32.…”
Section: Resultsmentioning
confidence: 99%
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“…Such effect can lead to a destabilization of the system even at low Si/Al ratio, when the number of the cations is large enough. Respective example, resulting in the decrease of Young moduli upon CO 3 À2 formation in the NaX zeolite, has been recently demonstrated using various force fields and the GULP code [30]. In this respect the compensating role of alkali cations has to be very important for the stability of the carbonates.…”
Section: Introductionmentioning
confidence: 99%