Journal
ACS OMEGA
Volume 7, Issue 1, Pages 64-69Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.1c02953
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Funding
- Natural Science Foundation of China [21503165, 22002116]
- Natural Science Basic Research Plan in Shaanxi Province of China [2020JM-520]
- Shaanxi Province 100 plan
- Major Scientific and Technological Innovation Projects of Shandong Province [2019JZZY010343]
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Metal-organic frameworks (MOFs) can host water dimers within their porous structure, offering a new perspective for studying confined water states.
Metal-organic frameworks (MOFs) possess an ordered and size-controllable porous structure, making them an interesting heterogeneous confining environment for water. Herein, molecular dynamics simulations are employed to investigate the structure of confined water vapor in zeolitic imidazolate framework-8 (ZIF-8) nanopores. Water dimers, which are rarely observed in liquid or water vapor, can form in ZIF-8 at room temperature. The six-ring-member gate is the main location of a water dimer in ZIF-8. The terminal methyl and CH groups of the imidazole linker interact with the water dimer by relatively weak hydrogen bonding. The above-presented findings provide a foundation for the elucidation of water confined in ZIF-8 and demonstrate the potential of obtaining low-order clusters of water by MOFs.
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