Karibayev, MiratMyrzakhmetov, BauyrzhanKalybekkyzy, SandugashMentbayeva, AlmagulWang, Yanwei2022-08-262022-08-262022-08Karibayev, 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 Astanahttp://nur.nu.edu.kz/handle/123456789/6600The 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.enAttribution-NonCommercial-ShareAlike 3.0 United StatesType of access: EmbargoAnion Exchange MembranesDFT methodAbstract