Rotational dynamics of the organic bridging linkers in metal–organic frameworks and their substituent effects on the rotational energy barrier

Abstract

Organic bridging linkers or ligands play an important role in gas and fuel storage, CO2 capture, and controlling the radical polymerization reactions in metal–organic framework (MOF) nanochannels.

Efficient electrocatalytic H2 evolution mediated by 2D Janus MoSSe transition metal dichalcogenide

“…To control the pollution in the atmosphere, alternate energy storage devices like alkali-ion batteries, supercapacitors, metal-air batteries, and porous materials such as PCPs, COFs, MOFs have shown excellent performance due to their high power density, energy density, etc. [1][2][3][4][5][6][7] It is important to research alternative pollution-free energy resources. Hydrogen is a desirable renewable energy resource to replace existing fossil fuels since it possesses high energy density in its molecular form.…”

Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics

“…The coordination is indicative of native defect sites in MOF materials, [18, 37] which can be formed due to crystallization kinetics and allows both linker coordinations to exist, Scheme S4. The defect allows for a more flexible coordination within the MOF that can enable metal cluster and linker rotation, known to exist in certain MOFs [38, 39] . The monodentate linkers also result in an extra hydroxyl group on one third of the organic linkers in RE‐DOBDC MOFs, which serve as reactive sites in the material.…”

“…Thed efect allows for am ore flexible coordination within the MOF that can enable metal cluster and linker rotation, known to exist in certain MOFs. [38,39] The monodentate linkers also result in an extra hydroxyl group on one third of the organic linkers in RE-DOBDC MOFs,which serve as reactive sites in the material.…”

Catalyzing the Intercalation Storage Capacity of Aqueous Zinc-Ion Battery Constructed with Zn(II) Preinserted Organo-Vanadyl Hybrid Cathode

“…The equilibrium crystal structure of both the organic–inorganic hybrid pristine vanadyl ethylene glycolate (or VEG (VO­(CH 2 O) 2 )) and Zn 2+ -intercalated VEG materials was obtained with the first-principles-based hybrid periodic density functional theory (DFT) method (here B3LYP) − by using ab initio -based CRYSTAL17 suite code, which makes use of localized Gaussian basis sets, i.e., Gaussian type atomic orbitals . Third order dispersion effects (DFT-D) were included in the form of semiempirical Grimme’s (-D3) dispersion corrections to incorporate all van der Waals (vdW) dispersion interactions in the systems. , DFT-D (more specifically B3LYP-D3 in short) has been shown to give quite accurate thermochemistry for both covalently bonded systems and systems dominated by dispersion forces. ,− Here, triple-ζ valence with polarization quality (TZVP) Gaussian types basis sets were used for H, C, O, V, and Zn atoms . The threshold used for evaluating the convergence of the energy, forces, and electron density was set at 10 –7 a.u.…”

“…for each parameter. The DFT-D method was used for geometry optimization because densities and energies obtained with the method are less affected by spin contamination than other approaches. ,, The VESTA, a visualization code, was used to create the graphics and analysis of the crystal structures for all the systems studied here …”