Superior Selective CO2 Adsorption of C3N Pores: GCMC and DFT Simulations

Development of high-performance sorbents is extremely significant for CO2 capture due to its increasing atmospheric concentration and impact on environmental degradation. In this work, we develop a new model of C3N pores based on GCMC calculations to describe its CO2 adsorption capacity and selectivity. Remarkably, it exhibits an outstanding CO2 adsorption capacity and selectivity. For example, at 0.15 bar it shows exceptionally high CO2 uptakes of 3.99 and 2.07 mmol/g with good CO2/CO, CO2/H2, and CO2/CH4 selectivity at 300 and 350 K, separately. More importantly, this adsorbent also shows better water stability. Specifically, its CO2 uptakes are 3.80 and 5.91 mmol/g for and 0.15 and 1 bar at 300 K with a higher water content. Furthermore, DFT calculations demonstrate that the strong interactions between C3N pores and CO2 molecules contribute to its impressive CO2 uptake and selectivity, indicating that C3N pores can be an extremely promising candidate for CO2 capture.