Tuning Proton Conductivity by Interstitial Guest Change in Size‐Adjustable Nanopores of a CuI‐MOF: A Potential Platform for Versatile Proton Carriers |
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Authors: | Sajal Khatua Dr Arun Kumar?Bar Prof?Dr Sanjit Konar |
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Institution: | Department of Chemistry, IISER Bhopal, Bhopal, India |
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Abstract: | By exploiting the breathing behavior of nanopores, we have studied for the first time the dependency of the guest‐induced proton conductivity of an interpenetrated CuI metal–organic framework (CuI‐MOF, 1 ]) on various guest molecules. Proton conductivities of over 10?3 S cm?1 under humid conditions were induced by a series of guest molecules, namely N,N‐dimethylformamide, dimethyl sulfoxide, diethylamine, 1,4‐dinitrobenzene, nitrobenzene, pyridine, and 1H‐1,2,4‐triazole. A detailed investigation of the guest‐incorporated complexes revealed that low‐energy proton conduction occurs under humid conditions through the Grotthuss mechanism in 1 ?NB] and through the vehicle mechanism in the rest of the complexes. Single‐point energy computations revealed considerable stabilization upon guest encapsulation. To the best of our knowledge, 1 ] represents the first example in which considerably high protonic conductivity is triggered upon the facile incorporation of small molecules of such a variety. The investigation portrayed herein may be a stepping stone towards the rational design of proton‐conducting materials for practical applications. |
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Keywords: | conducting materials density functional calculations host– guest systems metal– organic frameworks proton transport |
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