Supramolecular Proton Conductors Self-Assembled by Organic Cages

• DOI: 10.1021/jacsau.1c00556
• Publication Date: 2022-03-21T15:26:50Z
• Authors: Zhenyu Yang; Ningjin Zhang; Lei Lei; Chunyang Yu; Junjie Ding; Pan Li; Jiaolong Chen; Ming Li; Sanliang Ling; Xiaodong Zhuang; Shaodong Zhang
• Keywords: Proton Transport

Proton conduction is vital for living systems to execute various physiological activities. The understanding of its mechanism also essential the development state-of-the-art applications, including fuel-cell technology. We herein present a bottom-up strategy, that is, self-assembly Cage-1 and -2 with an identical chemical composition but distinct structural features provide two different supramolecular conductors are ideal mechanistic study. larger cavity size more H-bonding anchors self-assembled into crystalline phase proton hopping pathways formed by networks, where proceeded via Grotthuss mechanism. Small cavity-sized Cage-2 less loose channels filled discrete clusters, therefore allowing translational diffusion protons, vehicle As result, former exhibited conductivity 1.59 × 10-4 S/cm at 303 K under relative humidity 48%, approximately 200-fold higher compared latter. Ab initio molecular dynamics simulations revealed in -2, which provided further insights potential mechanisms. This work provides valuable guidelines rational design search novel proton-conducting materials.