StructureEnergyBandgapGOLD NANOPARTICLESADSORPTIONMOFSPDIncorporation of noble metal into metal-organic frameworks (MOFs) provides an opportunity to fine tune the structure and electronic properties of MOFs materials for many applications. Periodic density functional theory has been used to understand the ...
In this study, the structural properties and hydrogen adsorption energy of the fluorinated metal-organic framework (MOF)-801 were evaluated using density functional theory (DFT). We calculated the Zr鈥揊 bond distance to be approximately 0.225 nm, which is longer than the bond distance in ...
However, the thermal conductivity of these MOFs are low due to the short phonon path and the low atomic density, which adversely affects their performance in adsorption systems. Diab et al. [27] reviewed various methods for enhancing the thermal conductivity of MOFs and concluded that adding ...