通过调节硅铝比和引入金属离子构建了Si₉₆O₁₉₂、NaAlSi₉₅O₁₉₂、Na₂Al₂Si₉₄O₁₉₂、Li₂Al₂Si₉₄O₁₉₂、K₂Al₂Si₉₄O₁₉₂分子筛模型，并用Monte Carlo模拟CO₂和N₂吸附。结果表明，硅铝比降低和金属离子量增加可提供更多的吸附位点，CO₂吸附量逐渐增加，CO₂/N₂选择性显著提高。CO₂吸附位点主要集中在Na⁺附近和孔道中。在低压力下，分子筛吸附量主要由不同金属离子与CO₂分子之间的相互作用决定；随着压力增加，吸附量由分子筛的孔道自由体积决定。从分子层面探究CO₂/N₂吸附机理，为开发高效吸附剂提供理论依据和指导。

Molecular sieve models including Si₉₆O₁₉₂,NaAlSi₉₅O₁₉₂,Na₂Al₂Si₉₄O₁₉₂,Li₂Al₂Si₉₄O₁₉₂ and K₂Al₂Si₉₄O₁₉₂ are established by adjusting Si/Al ratio and adding metal ions.Adsorption of CO₂ and N₂ by these molecular sieves is simulated by Monte Carlo method.It is found that the decreasing Si/Al ratio and the increasing adding amount of metal ions both can provide more adsorption sites,therefore the adsorption amount of CO₂ by these molecular sieve increases gradually,and the selectivity of CO₂/N₂ increases significantly.The adsorption sites for CO₂ concentrate mainly near Na⁺ and in the pores.Under a low pressure,the adsorption capacity of molecular sieve is mainly determined by the interaction between different metal ions and CO₂ molecules.With the increase of pressure,the adsorption capacity depends mainly on the free volume of molecular sieve channels.The adsorption mechanism of CO₂/N₂ is explored from molecular level,which is expected to provide theoretical basis and guidance for the development of high-efficiency adsorbents.

周梦雪(1995-),女,硕士研究生,研究方向为气体吸附,mengxue.zhou@mail.dlut.edu.cn