BINDING, REACTION, AND ACTIVATION ENERGIES OF OH- IONS INTERACTING AND REACTING TO SOME HEAD GROUPS OF ANION EXCHANGE MEMBRANE EXPLORED VIA THE DFT METHOD

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dc.contributor.authorKaribayev, Mirat
dc.contributor.authorMyrzakhmetov, Bauyrzhan
dc.contributor.authorKalybekkyzy, Sandugash
dc.contributor.authorMentbayeva, Almagul
dc.contributor.authorWang, Yanwei
dc.date.accessioned2022-08-26T03:43:23Z
dc.date.available2022-08-26T03:43:23Z
dc.date.issued2022-08
dc.description.abstractThe main drawback of Anion Exchange Membranes is related to the chemical instability of cationic head groups and the transportation of hydroxide ions at alkaline conditions and elevated temperatures. At this stage, our research was devoted to understanding the stability and transportation mechanism of hydroxide ions in detail and aiming to reach and keep the performance of AEM for a long time. In this regard, the quantum chemical properties for binding of various hydroxide ion-quaternary ammonium (QA) head group systems were investigated by the DFT method in implicit water to get binding energy. Then, the nucleophilic subsition degradation reaction of various hydroxide ion-QA head group systems were studied by the DFT method at the different hydration levels. Finally, the results of the DFT methods were in line with experimental results on chemical stability and ion exchange capacity.en_US
dc.identifier.citationKaribayev, M., , Myrzakhmetov, B., Kalybekkyzy, S., Mentbayeva, A., Wang, Y. (2022). Binding, reaction, and activation energies of OH- ions interacting and reacting to some head groups of anion exchange membrane explored via the DFT method. National Laboratory Astanaen_US
dc.identifier.urihttp://nur.nu.edu.kz/handle/123456789/6600
dc.language.isoenen_US
dc.publisherNational Laboratory Astanaen_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/us/*
dc.subjectType of access: Embargoen_US
dc.subjectAnion Exchange Membranesen_US
dc.subjectDFT methoden_US
dc.titleBINDING, REACTION, AND ACTIVATION ENERGIES OF OH- IONS INTERACTING AND REACTING TO SOME HEAD GROUPS OF ANION EXCHANGE MEMBRANE EXPLORED VIA THE DFT METHODen_US
dc.typeAbstracten_US
workflow.import.sourcescience

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