Enhancing NO Uptake in Metal-Organic Frameworks via Linker Functionalization. A Multi-Scale Theoretical Study
CHEMISTRY-SWITZERLAND(2022)
摘要
In the present work, ab initio calculations and Monte Carlo simulations were combined to investigate the effect of linker functionalization on nitric oxide (NO)'s storage ability of metal-organic frameworks (MOFs). The binding energy (BE) of nitric oxide with a set of forty-two strategically selected, functionalized benzenes was investigated using Density Functional Theory calculations at the RI-DSD-BLYP/def2-TZVPP level of theory. It was found that most of the functional groups (FGs) increased the interaction strength compared to benzene. Phenyl hydrogen sulfate (-OSO3H) was the most promising among the set of ligands, with an enhancement of 150%. The organic linker of IRMOF-8 was modified with the three top-performing functional groups (-OSO3H, -OPO3H2, -SO3H). Their ability for NO adsorption was investigated using Grand Canonical Monte Carlo (GCMC) simulations at an ambient temperature and a wide pressure range. The results showed great enhancement in NO uptake constituting the above-mentioned FGs, suggesting them to be promising modification candidates in a plethora of porous materials.
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关键词
nitric oxide storage,metal-organic frameworks (MOFs),multi-scale approach
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