American Chemical Society
cm6b01286_si_002.cif (1.05 MB)

Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting Chiral bioMOF

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posted on 2016-06-13, 00:00 authored by Thais Grancha, Jesús Ferrando-Soria, Joan Cano, Pedro Amorós, Beatriz Seoane, Jorge Gascon, Montse Bazaga-García, Enrique R. Losilla, Aurelio Cabeza, Donatella Armentano, Emilio Pardo
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, bioMOFs, 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) bioMOF, 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.