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National Repository of Grey Literature

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Theoretical investigation of water-zeolite interactions under steaming conditions Benešová, Tereza ; Heard, Christopher James (advisor) ; Fišer, Jiří (referee) The thesis is focused on theoretical study of hydrolysis and isotopic oxygen exchange in zeolite chabazite under steaming conditions. The theoretical study was performed by the methods of computational chemistry, namely density functional theory. Reactions of water with zeolites were investigated within the periodic model with chabazite supercell consisting of 36 Si/Al tetrahedra. Reactivity was investigated for one or two water molecules corresponding to the conditions relevant to high-temperature steaming. Relevant mechanisms of isotopic oxygen exchange were found and their competitiveness with hydrolysis was discussed. Detailed record

Theoretical investigation of water-zeolite interactions under steaming conditions Benešová, Tereza ; Heard, Christopher James (advisor) ; Fišer, Jiří (referee) The thesis is focused on theoretical study of hydrolysis and isotopic oxygen exchange in zeolite chabazite under steaming conditions. The theoretical study was performed by the methods of computational chemistry, namely density functional theory. Reactions of water with zeolites were investigated within the periodic model with chabazite supercell consisting of 36 Si/Al tetrahedra. Reactivity was investigated for one or two water molecules corresponding to the conditions relevant to high-temperature steaming. Relevant mechanisms of isotopic oxygen exchange were found and their competitiveness with hydrolysis was discussed. Detailed record

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