Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 35, Pages 20727-20733Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5081466
Keywords
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Funding
- King Abdullah University of Science and Technology (KAUST) [KUS-I1-011-21]
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Understanding the crystal-size dependence of both guest adsorption and structural transitions of nanoporous solids is crucial to the development of these materials. We find that nano-sized metal organic framework (MOF) crystals have significantly different guest adsorption properties compared to the bulk material. A new methodology is developed to simulate the adsorption and transition behavior of entire MOF nanoparticles. Our simulations predict that the transition pressure significantly increases with decreasing particle size, in agreement with crystal-size-dependent experimental measurements of the N-2-ZIF-8 system. We also propose a simple core shell model to examine this effect on length scales that are inaccessible to simulations and again find good agreement with experiments. This study is the first to examine particle size effects on structural transitions in ZIFs and provides a thermodynamic framework for understanding the underlying mechanism.
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