Binding and Degradation Reaction of Hydroxide Ions with Several Quaternary Ammonium Head Groups of Anion Exchange Membranes Investigated by the DFT Method.

ABSTRACT: Commercialization of anion exchange membrane fuel cells (AEMFCs) has been limited due to the chemical degradation of various quaternary ammonium (QA) head groups, which affects the transportation of hydroxide (OH-) ions in AEMs. Understanding how various QA head groups bind and interact with hydroxide ions at the molecular level is of fundamental importance to developing high-performance AEMs. In this work, the binding and degradation reaction of hydroxide ions with several QA head groups-(a) pyridinium, (b) 1,4-diazabicyclo [2.2.2] octane (DABCO), (c) benzyltrimethylammonium (BTMA), (d) n-methyl piperidinium, (e) guanidium, and (f) trimethylhexylammonium (TMHA)-are investigated using the density functional theory (DFT) method. Results of binding energies ("∆" EBinding) show the following

SUBMITTER: Karibayev M 

PROVIDER: S-EPMC9104685 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature