Ternary Triazole-Based Organic-Inorganic Proton-Conducting Hybrids Based on Computational Models for HT-PEMFC Application.

ABSTRACT: We reported a new ternary hybrid anhydrous proton-conducting material based on triazole (Tz), wherein it interacted with TiO₂ and cesium hydrogen sulfate (CHS) constructed based on the acid-base interaction. It exhibited high proton conductivity derived by the two acid-base interactions: between CHS and Tz and between Tz and TiO₂. As a starting point of discussion, we attempted to theoretically predict the high/low proton conductivity using the push-pull protonated atomic distance (PAD) law, which makes it possible to predict the proton conductivity in the acid-base part based on density functional theory. The calculations indicate the possibility of achieving higher proton conductivity in the ternary composites (CHS·Tz-TiO₂) involving two acid-base interac

SUBMITTER: Bunno T 

PROVIDER: S-EPMC10666242 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature