Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory

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Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory

Abstract: A series of Zn/Cu Zeolitic Imidazolate Frameworks (ZIFs) ZIF-202, -203, and -204 are systematically investigated by Density Functional Theory (DFT) with and without van der Waals (vdW) corrections.

Cited by 1 publication

References 61 publications

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

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