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• W2318069809 abstract "We use molecular simulations to study the gas adsorption properties of metal–organic framework (MOF) materials composed of mixtures of linker groups, focusing on the prototypical MTV-MOF-5 systems. While MOF functionalization is well-known to influence gas uptake, we show that the absolute gas uptake is frequently not merely a sum of linear contributions from its constituent functionalities but rather there exists a synergistic enhancement that arises due to cooperative adsorbate–linker interactions involving multiple functionalities. In certain mixed-linker MOFs, such cooperativity yields increased gas uptake over any possible corresponding pure “parent” compound. Considering a model system based on ZIF-8, we are able to clearly demonstrate the microscopic origin of this synergy, arising from the strong, simultaneous interactions of multiple linker groups with a single adsorbate. We also provide a concrete example of a mixed-linker MOF that exhibits gas adsorption superior to that of any of its pure parent compounds. We conclude that such cooperativity should be a fairly general phenomenon and suggest some design guidelines that can be exploited to synthesize synergistically enhanced mixed MOFs." @default.
• W2318069809 created "2016-06-24" @default.
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• W2318069809 date "2013-08-09" @default.
• W2318069809 modified "2023-10-18" @default.
• W2318069809 title "Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks" @default.
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• W2318069809 doi "https://doi.org/10.1021/jp405857p" @default.
• W2318069809 hasPublicationYear "2013" @default.
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