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

Abstract

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

A Review on Removal of Carbon Dioxide (CO2) using Zeolitic Imidazolate Frameworks: Adsorption and Conversion via Catalysis

“…GCMC simulations reveal that H2O molecules enhanced the CO2 adsorption at very low pressures; simultaneously, there is a reduction of CO2 adsorption at higher pressures [216] . H2O and SO2 exhibited a cooperative effect on CO2 adsorption for ZIF-NO2 and ZIF-90 containing polar functional groups [217] .…”

“…A computational study using GCMC simulations were reported to study the adsorption of CO2 and H2O using the Zinc Triazolate-based Framework (ZTF) [216] . Data analysis reveals that the interactions between ZTF and CO2 occur via two sites; Lewis acid-Lewis base interactions and hydrogen bonding, together with apparent electrostatic interactions [216] . In situ Raman investigation was reported to study the interactions of ZIFs with CO2 under pressure (0-10 bar)…”

Removal of carbon dioxide using zeolitic imidazolate frameworks: Adsorption and conversion via catalysis

“…GCMC simulations reveal that H 2 O molecules enhanced the CO 2 adsorption at very low pressures; simultaneously, there is a reduction of CO 2 adsorption at higher pressures. [ 216 ] H 2 O and SO 2 exhibited a cooperative effect on CO 2 adsorption for ZIF‐NO 2 and ZIF‐90 containing polar functional groups. [ 217 ] The presence of gases such as O 2 shows no impact on the capture of CO 2 .…”

“…[ 216 ] Data analysis reveals that the interactions between ZTF and CO 2 occur via two sites: Lewis acid–Lewis base interactions and hydrogen bonding, together with apparent electrostatic interactions. [ 216 ] In situ Raman investigation was reported to study the interactions of ZIFs with CO 2 under pressure (0–10 bar) and temperature regimes (0°C to 64°C). [ 227 ] Raman spectra show a significant shift (159 cm −1 ) in the vibration peaks of phenyl bending mode, revealing the presence of HB interaction (Figure 11).…”

“…[226] A computational study using GCMC simulations were reported to study the adsorption of CO 2 and H 2 O using the zinc triazolate-based framework (ZTF). [216] Data analysis reveals that the interactions between ZTF and CO 2 occur via two sites: Lewis acid-Lewis base interactions and hydrogen bonding, together with apparent electrostatic interactions. [216] In situ Raman investigation was reported to study the interactions of ZIFs with CO 2 under pressure (0-10 bar) and temperature regimes (0 C to 64 C).…”