The performances of multilayer Hex-star phosphorene (HP) for the CO₂ removal from natural gas were investigated by molecular simulation combined with real adsorbed solution theory (RAST). The influences of pressure (0.01-3.0 MPa), molar fraction of CO₂ in bulk gas (0.05, 0.1, 0.2, 0.3, 0.4) and pre-adsorbed water content (0.0-9.9 mmol g⁻¹) in adsorbents were thoroughly discussed at 300K. The adsorption isotherms of both CO₂ and CH₄ predicted by RAST agree well with the simulation data. The adsorption selectivity calculations indicate that the multilayer HP exhibits an excellent separation performance under high pressure and high CO₂ concentration. Meanwhile, under the low CO₂ concentration, resulting from the sieving effect and stronger interactions between CO₂ and water molecules, the CO₂ selectivity can be significantly improved without impact of CO₂ loading by pre-adsorbing some water molecules in the multilayer HP. This work suggests that the HP can act as a promising material for natural gas purification.

通过分子模拟结合实际吸附溶液理论（RAST），研究了多层六方星形phosphor（HP）去除天然气中CO ₂的性能。彻底讨论了压力（0.01-3.0 MPa），散装气体中CO _2的摩尔分数（0.05、0.1、0.2、0.3、0.4 ）和吸附剂中预吸附水含量（0.0-9.9 mmol g ^-1）的影响30万。RAST预测的CO ₂和CH ₄的吸附等温线与模拟数据吻合良好。吸附选择性计算表明，在高压和高CO ₂浓度下，多层HP表现出优异的分离性能。同时，在低CO的情况下通过筛分效应和CO ₂与水分子之间更强的相互作用产生的₂浓度，可以通过预吸附多层HP中的一些水分子来显着提高CO ₂选择性，而不会影响CO ₂负载。这项工作表明，HP可以用作天然气净化的有前途的材料。