The Grotthuss mechanism for bifunctional proton transfer in poly(benzimidazole).
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ABSTRACT: Poly(benzimidazole) (PBI) has received considerable attention as an effective high-temperature polymer electrolyte membrane for fuel cells. In this work, the Grotthuss mechanism for bifunctional proton transfer in PBI membranes was studied using density functional theory and transition state theory. This study focused on the reaction paths and kinetics for bifunctional proton transfer scenarios in neutral ([PBI]2), single (H+[PBI]2) and double-protonated (H2+[PBI]2) dimers. The theoretical results showed that the energy barriers and strength for H-bonds are sensitive to the local dielectric environment. For [PBI]2 with ε = 1, the uphill potential energy curve is attributed to extraordinarily strong ion-pair H-bonds in
SUBMITTER: Thisuwan J
PROVIDER: S-EPMC8672066 | biostudies-literature | 2021 Dec
REPOSITORIES: biostudies-literature
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