Proton Conduction in Metal-Organic Frameworks: Insights from Molecular Dynamics Simulations

Abstract

Metal-organic frameworks have recently been proposed as promising proton conducting materials for potential applications in fuel-cell technologies. Compared to other porous materials (e.g., zeolites), MOFs are highly tunable, which allows not only the size and shape but also the physicochemical properties of the frameworks to be rationally designed for specific applications. Here, I describe the results of molecular dynamics simulations that are used to develop a microscopic picture of the mechanisms associated with water-mediated proton conduction in MOFs as a function of temperature, water loading, and pore size/shape. Particular emphasis is put on the correlation between proton conduction and both structural and chemical properties of the frameworks as well as on the dynamical behavior of the water molecules adsorbed in the MOF pores.