Zirconium-Based Metal Organic Frameworks for the Capture of Carbon Dioxide and Ethanol Vapour. A Comparative Study

Abstract

This paper reports on the comparison of three zirconium-based metal organic frameworks (MOFs) for the capture of carbon dioxide and ethanol vapour at ambient conditions. In terms of efficiency, two parameters were evaluated by experimental and modeling means, namely the nature of the ligands and the size of the cavities. We demonstrated that amongst three Zr-based MOFs, MIP-202 has the highest affinity for CO2 (−50 kJ·mol−1 at low coverage against around −20 kJ·mol−1 for MOF-801 and Muc Zr MOF), which could be related to the presence of amino functions borne by its aspartic acid ligands as well as the presence of extra-framework anions. On the other side, regardless of the ligand size, these three materials were able to adsorb similar amounts of carbon dioxide at 1 atm (between 2 and 2.5 µmol·m−2 at 298 K). These experimental findings were consistent with modeling studies, despite chemisorption effects, which could not be taken into consideration by classical Monte Carlo simulations. Ethanol adsorption confirmed these results, higher enthalpies being found at low coverage for the three materials because of stronger van der Waals interactions. Two distinct sorption processes were proposed in the case of MIP-202 to explain the shape of the enthalpic profiles.

Enhanced atmospheric water harvesting efficiency through green-synthesized MOF-801: a comparative study with solvothermal synthesis

“…2 c displays the nitrogen adsorption–desorption isotherms and micropore size distribution of the powder samples of MOF-801, which are related to Type-I adsorption isotherm 51 . It should be highlighted that a slight inflexion of the adsorption isotherm curve in both samples, can be related to the occurrence of some defects 52 . Besides, according to Li's report, the enhanced nitrogen uptake during the physisorption of GS-MOF-801 can be attributed to the presence of the highest defects in its framework compared to the SS-MOF-801.…”

Embedding of copper(i) oxide quantum dots in MOF-801 for the photocatalytic degradation of acid yellow 23 under visible light

“…55 There is a hysteresis loop of type H3 58 in all isotherms due to the presence of defects in MOF-801, which confirms the presence of mesopores. 59 The pore size distribution is estimated using the Barrett–Joyner–Halenda (BJH) method from the adsorption and desorption branches of the N 2 isotherms. According to the BJH plots (Fig.…”

“…A large weight loss was observed in the temperature range of 342-572 1C corresponding to the thermal decomposition of the organic ligand. [59][60][61] The thermal decomposition of Cu 2 OQDs@MOF-801 was not completed even up to 816 1C due to Cu 2 O QDs were embedded inside the MOF-801 main matrix, which increased the thermal stability of MOF-801 (Fig. S3 in the ESI †).…”

Renewing Interest in Zeolites as Adsorbents for Capture of Cationic Dyes from Aqueous and Ethanolic Solutions: A Simulation-Based Insight into the Efficiency of Dye Adsorption in View of Wastewater Treatment and Valorization of Post-Sorption Materials

“…Molecules 2024, 29, x FOR PEER REVIEW 3 of 18 species and their respective quantities in the zeolite structure to construct the realistic model for the adsorption system was guided by the plateau values on the experimental adsorption isotherms (i.e., saturation capacity). Inspiration in this regard was taken from selected modeling studies of gas phase adsorption relying on the adequate combination of molecular simulations and direct adsorption measurements [42][43][44][45][46]. In the present work, the mutual distances and orientations of the adsorbed dye species, their interactions with the functional groups at the adsorbent surface, with the solvent molecules, and among themselves were thoroughly described.…”