Interplay of Linker Functionalization and Hydrogen Adsorption in the Metal–Organic Framework MIL-101
MetadataShow full item record
Functionalization of metal–organic frameworks results in higher hydrogen uptakes owing to stronger hydrogen–host interactions. However, it has not been studied whether a given functional group acts on existing adsorption sites (linker or metal) or introduces new ones. In this work, the effect of two types of functional groups on MIL-101 (Cr) is analyzed. Thermal-desorption spectroscopy reveals that the -Br ligand increases the secondary building unit’s hydrogen affinity, while the -NH2 functional group introduces new hydrogen adsorption sites. In addition, a subsequent introduction of -Br and -NH2 ligands on the linker results in the highest hydrogen-store interaction energy on the cationic nodes. The latter is attributed to a push-and-pull effect of the linkers.
Showing items related by title, author, creator and subject.
The effects of cryosolvents on DOPC-ß-sitosterol bilayers determined from molecular dynamics simulationsHughes, Zak; Malajczuk, C.; Mancera, Ricardo (2013)Polyhydroxylated alcohols and DMSO are common cryosolvents that can damage cell membranes at sufficiently high concentrations. The interaction of representative plant cell membranes composed of mixed 1,2-dioleoyl-sn-gly ...
Effects of amino functionality on uptake of CO2, CH4 and selectivity of CO2/CH4 on titanium based MOFsRada, Z.; Abid, H.; Shang, J.; He, Y.; Webley, P.; Liu, S.; Sun, Hongqi; Wang, S. (2015)This study examines adsorption of CO2 and CH4 gases and CO2/CH4 selectivity on titanium based MOFs such as MIL-125(Ti), NH2-MIL-125(Ti) and MIX-MIL-125(Ti) at high pressures up to 10 bar. Characterization and structural ...
Vacancy defect configurations in the metal-organic framework UiO-66: Energetics and electronic structureSvane, K.; Bristow, J.; Gale, Julian; Walsh, A. (2018)Vacancy lattice sites in the metal-organic framework UiO-66 are known to have a profound effect on the material properties. Here we use density functional theory to compare the energies of defect arrangements containing ...