Understanding the Mid-Infrared Spectra of Protic Ionic Liquids by Density Functional Theory.

ABSTRACT: Protic ionic liquids (PILs) are promising candidates as electrolytes for proton exchange polymer membrane fuel cells. In order to optimize their properties, a detailed understanding of the molecular interactions within the bulk and at the electrode-electrolyte interface is needed, which can be obtained by infrared spectra. A prerequisite for extracting information on the molecular structure and inter- or intramolecular interactions from an experimental spectrum is a reasonable interpretation of the observed spectral features. Here, we employed density functional theory to understand the vibration modes of PILs composed of ammonium cations and different counteranions. Different from the previous calculation methods performed on small cluster model systems consisting of isolated species, a p

SUBMITTER: Chen Y 

PROVIDER: S-EPMC11613440 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature