Interaction of hydrogen and carbon dioxide with sod-type zeolitic imidazolate frameworks: a periodic DFT-D study

DFT-based evaluation of porous metal formates for the storage and separation of small molecules

“…[29] While more sophisticated methods to include dispersion interactions may deliver quantitatively more accurate results, several studies of molecules adsorbed in MOFs have shown that this approach usually provides a reasonable balance between accuracy and computational cost. [33,36,37] Spin-polarised calculations were carried out for the systems containing Mn 2+ , Fe 2+ , and Co 2+ . The calculations always converged to the high-spin state, in line with magnetic measurements.…”

“…[33] Various flavours of dispersion-corrected DFT have been used in previous studies of small guest molecules adsorbed in MOFs, e.g. for CO 2 , CH 4 , and H 2 in zeolitic imidazolate frameworks, [34][35][36], for CO 2 in MOFs with two different topologies and different metal centres, [37,38] and for CO 2 , N 2 , and CO in Mg-MOF-74. [39] A more comprehensive description of DFT studies on guest molecules in MOFs can be found in recent reviews.…”

H2O-Functionalized Zeolitic Zn(2-methylimidazole)2 Framework (ZIF-8) for H2 Storage

“…51 Furthermore, hydrogen adsorption on some modified ZIFs were also evaluated. 28,[31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47] The effect of water on the structures and properties of ZIFs was investigated by several groups. 18, [54][55][56][57][58] Yaghi and co-workers demonstrated high chemical and thermal stability for 12 ZIFs.…”

A Cationic Two-Dimensional Zn(II) Coordination Polymer, Crystal Structure and Fluorescence Emission

“…They exhibit high chemical stability in refluxing organic solvents, water, and aqueous alkaline solution [30][31][32][33]. Metals, such as Zn, in the ZIFs construction have the ability to provide a broad range of geometries such as tetrahedral, trigonal bipyramidal, square pyramidal, octahedral, and distortion of the ideal polyhedron [34][35][36].…”