Coordination polymer design for fast proton conduction: Hybrid atomistic approach based on kinetic Monte Carlo and molecular dynamics methods

AM Iskandarov and T Tada, MATERIALS & DESIGN, 222, 111094 (2022).

DOI: 10.1016/j.matdes.2022.111094

Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm(-1) at 100 ?. The systematic design of coordination polymers with fast proton conduction requires an atomistic simulation method that can describe long-range proton diffusion within an affordable computational time. The methodologies of atomistic simulations are separately limited and cannot fairly describe the long-range proton conduction in non- crystalline materials. In this work, we develop a hybrid approach that combines the molecular dynamics based on a conventional force-field and the kinetic Monte Carlo method, which allows for the large-scale (thousands of atoms) and long time (few nanoseconds) simulation of the long-range ionic diffusion in non-crystalline materials. Based on the developed approach, we propose and confirm a design concept for a fast proton-conducting coordination polymer based on Zn2+ ions and phosphoric acid.@2022 The Author(s). Published by Elsevier Ltd.

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