Optimizing doped graphene oxide in MOF-801 to enhance CO2 adsorption capacity and CO2/N2 separation performance

The rapid advancement of industrialization and urbanization significantly escalates the release of CO₂. To capture carbon, composites based on metal–organic frameworks receive increasing attention. In this study, MOF-801 serves as the primary material to significantly increase the adsorption capacity for CO₂ by doping a small amount of graphene oxide. Molecular dynamics simulations are carried out on the materials to study the adsorption mechanism, and the distribution of CO₂ adsorption sites is analyzed. The analysis of the performance of synthetic materials shows that adding a small amount of graphene oxide changes the adsorption capacity of MOF-801 for CO₂ and increases the adsorption sites for CO₂. The highest possible adsorption capacity of MOF-801/GO (2.0 %), according to the results, is 3.00 mmol/g (298 K, 1 bar) and 3.75 mmol/g (273 K, 1 bar), which are 42 % and 19 % greater than that of MOF-801. After 10 cycles of adsorption and desorption, the saturated adsorption capacity of the composite material remains stable. Through 7 breakthrough experiments, the CO₂/N₂ separation performance of MOF-801/GO (2.0 %) remains stable. Therefore, MOF-801/GO composite materials can serve as potential adsorbents for CO₂.