We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculat...

The weak-field ligand environments at the metal nodes of metal-organic frameworks (MOFs) mimic the electronic environment of metalloenzyme active sites, but little is known about the reactivity of MOF nodes toward small molecules of biological relevance. Here, we report that the ferrous ions in Fe(2+)-exchanged MOF-5 disproportionate nitric oxide to produce nitrous oxide and a ferric nitrito co...

The activity of MOF-5-based solids has been exploited in the simultaneous transesterification and esterification acid vegetable oils. For this purpose, three different types MOF-5 have synthesized characterized, then tested above-mentioned reactions. It demonstrated that “regular MOF-5” was a suitable catalyst for biodiesel synthesis from waste oil also, rich FFA (Free Fatty Acids). Moreover, t...

As our society continues to grow and develop, the demand for energy increases. Currently, most of this energy is obtained from fossil fuels, which are dwindling, creating energy security issues. Burning of fossil fuels is also a direct cause of the large amounts of CO 2 being released to the atmosphere. Atmospheric CO 2 concentration has increased to 400 ppm in 2015 1 largely due to a 29% incre...

We present a method for approximating thermodynamic parameters ΔG(P,T)°, ΔH, and ΔS for the cation exchange process in metal-organic frameworks, as exemplified by Ni(2+) exchange into Zn4O(1,4-benzenedicarboxylate)3 (MOF-5) and Co(2+) exchange into MOF-5 and Zn5Cl4(bis(1H-1,2,3-triazolo-[4,5-b],[4',5'-i])dibenzo-[1,4]-dioxin)3 (MFU-4l). For these examples, we find that the cation exchange proce...

Metal-organic frameworks (MOFs) are promising materials for applications such as separation, catalysis, and gas storage. A key indicator of their structural stability is the shear modulus. By density functional theory calculations in a 106-atom supercell, under the local density approximation, we find c(11)=29.2 GPa and c(12)=13.1 GPa for Zn-based MOF 5. However, we find c(44) of MOF-5 to be ex...

Transmetalation is an innovative postsynthetic strategy for tailoring the properties of metal−organic frameworks (MOFs), allowing stable unprecedented metal coordination environments. Although the experimental synthetic protocol is wellestablished, the underlying mechanism for transmetalation is still unknown. In this work, we propose two different solvent-mediated reaction paths for the Ni tra...

Four new homochiral metal-organic framework (MOF) isomers, [Zn(l-L(Cl))(Cl)](H(2)O)(2) (1), [Zn(l-L(Br))(Br)](H(2)O)(2) (2), [Zn(d-L(Cl))(Cl)](H(2)O)(2) (3), and [Zn(d-L(Br))(Br)](H(2)O)(2) (4) [L = 3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid], have been synthesized by using a derivative of L-/D-valine and Zn(CH(3)COO)(2)·2H(2)O. A three-periodic lattice with a parallel 1D helical channel...

Materials development for artificial photosynthesis, in particular, CO2 reduction, has been under extensive efforts, ranging from inorganic semiconductors to molecular complexes. In this report, we demonstrate a metal-organic framework (MOF)-coated nanoparticle photocatalyst with enhanced CO2 reduction activity and stability, which stems from having two different functional units for activity e...