The 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.