Theoretical study of the morphologic and structural characteristics of an anion exchange membrane used in AEMFC using DFT

摘要

Simulations by means of DFT were carried out to represent the structure and morphology of a segment of the anion exchange membrane QSEBS. For three considered structures: tetramethylammonium hydroxide, benzyltrimetylammonium hydroxide and the QSEBS segment, information about spatial distribution, bond distances and total energy was obtained and corroborated with the theoretical study about the degradation of tetramethylammonium hydroxide of reference [1] and the experimental work about the QSEBS membrane of reference [2]. It was found that the obtained structures were in agreement with what is reported in the mentioned studies and what was physically expected.