Hydration, Prediction of the pK _a, and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons with Nafion.

ABSTRACT: We used long-range-corrected density functional theory to investigate the hydration, pK _a values, and harmonic vibrational spectroscopy of sulfonated polybenzophenone (SPK) block-copolymer hydrocarbon membranes to ascertain the reasons why this gives comparable or higher proton conductivities against Nafion over a wide range of humidity. It was found that a minimum of three water molecules are required for proton dissociation in both membranes. From natural population analysis, it was noticed that the proton dissociation of SPK membranes is nearly comparable to Nafion at relatively low water content. Next, we explored the applicability of the appropriate treatment for pK _a and proton's energy with a benchmark set (AKB) scheme to compute the pK

SUBMITTER: Singh S 

PROVIDER: S-EPMC8655912 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature