Computational Simulation of CO₂/CH₄ Separation on a Three-Dimensional Cd-Based Metal–Organic Framework

Abstract

Natural gas purification and biogas recovery require efficient separation of CO2 from CH4, as CH4 is increasingly being recognized as a promising substitute for petroleum due to its environmentally sustainable nature, abundance in natural resources, and economic benefits. In the present work, a 3D Cd-based metal–organic framework, [Cd2(DBrTPA)2(DMF)3] (MUT-11) 2,5-[dibromoterephthalic acid (DBrTPA) and dimethyl formamide (DMF)] was synthesized using a combination of different synthetic methods and fully characterized via several techniques. Additionally, a variety of organic solvents were employed to perform the solvent stability test. The MUT-11 structure was subjected to Grand Canonical Monte Carlo and molecular dynamics simulations to study the adsorption characteristics of CO2 and CH4 gases in both pure and binary states. The results acquired through the simulation-based analysis revealed that the adsorption of CO2 is dominant in all pressure and temperature conditions.

Nanoporous Metal–Organic Framework Based on Furan-2,5-Dicarboxylic Acid with High Potential in Selective Adsorption and Separation of Gas Mixtures

“…Consequently, it has become increasingly important to find alternative energy sources and solutions to reduce carbon dioxide . Biogas is a renewable energy source made primarily from CH 4 , CO 2 , and minor gases (N 2 , H 2 S). , Biogas treatment and separation of CO 2 before use for transportation prevents pipe corrosion and release of CO 2 into the atmosphere . Additionally, CO 2 /N 2 separation plays a significant role in reducing the amount of greenhouse gases released into the atmosphere from flue gases .…”

Ag@MUT-16 nanocomposite as a Fenton-like and plasmonic photocatalyst for degradation of Quinoline Yellow under visible light

“…2 MOFs have intriguing characteristics such as high porosity, large surface area, crystalline structure, tunable pore structure, stable chemical and thermal properties, and ability to tune optical properties through organic ligands, metal nodes, and guest molecules. 1–8 Due to their fascinating properties, MOFs have applications in numerous fields, including gas storage/separation, 7–11 sensing, 12 drug delivery, 13–20 antibacterial agents, 21–26 templates, 27–29 catalysis, 30,31 and photocatalysis. 1,2,29,32,33…”

Magnetic UiO-66-NH2 Core–Shell Nanohybrid as a Promising Carrier for Quercetin Targeted Delivery toward Human Breast Cancer Cells

“…In contrast to conventional porous materials, MOFs offer several notable advantages, including high specific surface area and porosity, low crystal density, tunable pore sizes, multifunctionality (owing to the wide variety of possible arrangements of metals and ligands), enabling precise modulation of their physicochemical properties for specific applications, and favorable biocompatibility. Recently, a variety of applications of these compounds have been documented in different fields, including catalysts, sensing, gas storage, antibacterial properties, and especially drug delivery. − The fascinating characteristics of MOFs, including exceptional stability, significant surface area, controllable functionalization, and the ability to incorporate functional groups, have rendered them highly appealing for utilization as carriers in drug delivery applications. − The encapsulation of quercetin into the UiO-66 structure provided a synergetic dual sensitizing effect, demonstrating a loading of 20.7% . Another study found that FA-BSA/CuS@ZIF-8 has about 24% drug-loading capacity toward quercetin .…”