Using molecular dynamics simulations, we theoretically demonstrate that the CO₂/N₂ separation performance of g-C₁₀N₉ membrane can be controlled by introducing different charges into this membrane. It is found that neutrally charged g-C₁₀N₉ membrane is non-selective for CO₂/N₂ separation resulting from its large pore size. However, positively charged g-C₁₀N₉ membrane with charge density of 88 × 10¹³ e/cm² exhibits 100% N₂/CO₂ selectivity, and the CO₂/N₂ selectivity of negatively charged g-C₁₀N₉ membrane with charge density of -60 × 10¹³ e/cm² is more than four times higher than that of neutrally charged g-C₁₀N₉ membrane. Furthermore, it is shown that the CO₂/N₂ separation performance of charged g-C₁₀N₉ membrane is influenced by the number of CO₂ molecules blocking at the pores and the binding energy between CO₂ molecules and charged g-C₁₀N₉ membrane, which are determined by positive or negative membrane charge and charge density. Our results manifest that charge control is an excellent method for g-C₁₀N₉ membrane to realize switchable CO₂/N₂ separation.

使用分子动力学模拟，我们从理论上证明了gC ₁₀ N ₉膜的CO ₂ / N ₂分离性能可以通过向膜中引入不同的电荷来控制。发现中性带电的gC ₁₀ N ₉膜由于其大孔径而对于CO ₂ / N ₂分离是非选择性的。但是，电荷密度为88×10 ¹³ e / cm ^2的带正电的gC ₁₀ N ₉膜表现出100％N ₂ / CO ₂选择性，而CO ₂ / N带电密度为-60×10 ¹³ e / cm ²的带负电的gC ₁₀ N ₉膜的₂选择性是中性带电的gC ₁₀ N ₉膜的²倍以上。此外，表明带电的gC ₁₀ N ₉膜的CO ₂ / N ₂分离性能受到在孔处阻塞的CO ₂分子的数量以及CO ₂分子与带电的gC ₁₀ N ₉之间的结合能的影响。膜，取决于膜的正电荷或负电荷以及电荷密度。我们的结果表明，电荷控制对于gC ₁₀ N ₉膜实现可切换的CO ₂ / N ₂分离是一种极好的方法。