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- W4286560402 abstract "Understanding the selectivity of metal-organic frameworks (MOFs) to complex acid gas streams will enable their use in industrial applications. Herein, ab initio molecular dynamic simulations (AIMD) were used to simulate ternary gas mixtures (H2 O-NO2 -SO2 ) in rare earth 2,5-dihydroxyterephthalic acid (RE-DOBDC) MOFs. Stronger H2 O gas-metal binding arose from thermal vibrations in the MOF sterically hindering access of SO2 and NO2 molecules to the metal sites. Gas-gas and gas-linker interactions within the MOF framework resulted in the formation of multiple secondary gas species including HONO, HNO2 , NOSO, and HNO3- . Four gas adsorption sites were identified along with a new de-protonation reaction mechanism not observable through experiment. This study not only provides valuable information on competitive gas binding energies in the MOF, it also provides important chemical insights into transient chemical reactions and mechanisms." @default.
- W4286560402 created "2022-07-22" @default.
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- W4286560402 date "2022-08-22" @default.
- W4286560402 modified "2023-10-16" @default.
- W4286560402 title "Discovery of Complex Binding and Reaction Mechanisms from Ternary Gases in Rare Earth Metal–Organic Frameworks" @default.
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- W4286560402 doi "https://doi.org/10.1002/chem.202201926" @default.
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