Molecular Simulation of ZnBDC Adsorption for C4F7N/CO2 and Its Decomposition Products

The gas mixture of C4F7N/CO2 is considered as a leading choice and environmentally conscious solution for gas insulation. To maintain the stability of gas insulating equipment and ensure the safety of operation and maintenance personnel, it is crucial to choose suitable materials for treating C4F7N mixture and its decomposition products. One potential material for adsorption is ZnBDC, which belongs to the metal organic frameworks. Therefore, studying the interaction mechanism between ZnBDC and C4F7N mixture and its decomposition products can provide a theoretical basis for selecting suitable adsorbents for C4F7N/CO2 gas insulating equipment. In this study, we utilized GCMC simulation to investigate the adsorption process of C4F7N/CO2 gas mixture and its nine decomposition products in ZnBDC. By conducting a simulation of competitive adsorption with equal proportions, we derived the distribution of adsorption density, adsorption isotherm, and isosteric heats. Furthermore, a schematic diagram of CO molecules adsorbed inside the ZnBDC cage was demonstrated. The results suggest that ZnBDC has good adsorption performance for decomposition products with little effect on C4F7N. Therefore, it is a potential candidate for an adsorbent in C4F7N/CO2 gas insulating equipment.