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- W3117218900 abstract "Adsorptive separation based on porous materials is particularly promising for selective N2 capture from natural gas. In this work, we proposed to achieve preferred N2 adsorption by incorporating transition-metal cations into porous materials. Specifically, various porous-aromatic frameworks (PAFs) (PAF-302, PAF-303, and PAF-304) with transition-metal alkoxide ligands were constructed by incorporating transition-metal cations (Sc to Zn) on ligands. Quantum mechanics (QM) calculations indicated that the interactions of transition-metal-modified linkers with N2 are higher than those with CH4, owing to the lack of π* orbitals in CH4. Grand canonical Monte Carlo (GCMC) simulations show that Sc-, Ti-, V-, Cr-, Fe-, and Cu-functionalized PAFs exhibit high N2/CH4 selectivity coefficients and high N2 delivery amounts, especially in Sc- and Cu-functionalized PAFs. Therefore, incorporating transition metals into porous materials provides an efficient approach for highly efficient selective N2 capture from natural gas." @default.
- W3117218900 created "2021-01-05" @default.
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- W3117218900 date "2020-12-27" @default.
- W3117218900 modified "2023-10-18" @default.
- W3117218900 title "Computational Design of Porous Framework Materials with Transition-Metal Alkoxide Ligands for Highly Selective Separation of N<sub>2</sub> over CH<sub>4</sub>" @default.
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- W3117218900 doi "https://doi.org/10.1021/acs.iecr.0c05546" @default.
- W3117218900 hasPublicationYear "2020" @default.
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