CO2 capture and separation over N2 in penta-graphene (PG) slit pores (PG-x, x = 7−12) were investigated by using grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations. GCMC results showed that PG pores exhibit high-efficiency CO2 capture and separation over N2. The best performing PG-8 exhibited an extraordinary CO2 adsorption capacity of 8.11 mmol/g at 1 bar and 5.56 mmol/g at 0.15 bar, respectively, with a high CO2/N2 selectivity of 69 at 1 bar and 298 K. The relative concentration distribution analyses illustrated that gas molecules were mainly adsorbed nearby PG nanosheet at their equilibrium states. DFT results showed that CO2 had a higher adsorption energy than that of N2 on PG nanosheet, further demonstrating PG pore as a promising material for CO2 capture and separation.

中文翻译：

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五石墨烯孔中 N2 上的高效 CO2 捕获和分离：来自 GCMC 和 DFT 模拟的见解

通过使用正则蒙特卡罗 (GCMC) 和密度泛函理论 (DFT) 模拟研究了五石墨烯 (PG) 狭缝孔 (PG-x, x = 7−12) 中 CO2 的捕获和分离。GCMC 结果表明，PG 孔比 N2 表现出高效的 CO2 捕获和分离。性能最佳的 PG-8 在 1 bar 和 0.15 bar 下表现出非凡的 CO2 吸附容量，分别为 8.11 mmol/g 和 5.56 mmol/g，在 1 bar 和 298 K 下具有 69 的高 CO2/N2 选择性。 相对浓度分布分析表明，气体分子在平衡状态下主要吸附在 PG 纳米片附近。DFT 结果表明 CO2 在 PG 纳米片上比 N2 具有更高的吸附能，进一步证明 PG 孔是一种很有前途的 CO2 捕获和分离材料。