In silico design of a new Zn–triazole based metal–organic framework for CO₂ and H₂O adsorption

In search for future good adsorbents CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of MOF, named Zinc Triazolate (ZTF), obtained by replacing amine-organic linker MAF-66 triazole, its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations generic classical force fields to correctly predict adsorption isotherms H2O. For water in ZTF, revealed that strong hydrogen bonding interactions with N atoms triazole rings frameworks main driving forces high uptake water. also show ZTF porous material exhibits exceptional capacity at low pressure, better than MAF-66. Moreover, nature between surface cavities was examined microscopic level. Computations occur two different sites, consisting Lewis acid–Lewis base bonding, together obvious electrostatic interactions. addition, we investigated influence presence H2O molecules MOF. GCMC reveal addition leads an enhancement very pressures but reduction this higher pressures.