Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting Chiral <i>bio</i>MOF

Abstract

Proton conduction in solids attracts great interest, not only because of possible applications in fuel cell technologies, but also because of the main role of this process in many biological mechanisms. Metal–organic frameworks (MOFs) can exhibit exceptional proton-conduction performances, because of the large number of hydrogen-bonded water molecules embedded in their pores. However, further work remains to be done to elucidate the real conducting mechanism. Among the different MOF subfamilies, bio MOFs, which have been constructed using biomolecule derivatives as building blocks and often affording water-stable materials, emerge as valuable systems to study the transport mechanisms involved in the proton-hopping dynamics. Herein, we report a versatile chiral three-dimensional (3D) bio MOF, exhibiting permanent porosity, as well as high chemical, structural, and water stability. Moreover, the choice of this suitable bioligand results in proton conductivity, and allows us to propose a proton-conducting mechanism based on experimental data, which are displayed visually by means of quantum molecular dynamics simulations.