Abstract
Metal-organic frameworks (MOFs) have recently attracted much interest as potential proton conducting materials. Unlike other porous materials (e.g., zeolites), MOFs are highly tunable, which allows not only the size and the shape but also the physicochemical properties of the frameworks to be tuned for specific applications. In this contribution, I will describe our recent theoretical/computational efforts aimed at developing a microscopic picture of the mechanisms associated with water-mediated proton transport in MOFs as a function of temperature, water loading, and pore size/shape. Particular focus will be on establishing a molecular-level correlation between proton mobility and both structural and chemical properties of the frameworks as well as on characterizing the dynamical behavior of water inside the pores.
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