The selective removal of carbon dioxide (CO₂) from acetylene (C₂H₂) is an important separation process in the petrochemical industry, but is challenging due to the similar physicochemical properties of the two gases. Using CO₂-selective adsorbents that have preferential affinity for CO₂ over C₂H₂ in pressure swing adsorption was deemed a promising separation method for the separation of CO₂/C₂H₂ mixtures. Herein, we report an ultramicroporous metal-organic framework, Y-bptc, to achieve efficient separation of CO₂/C₂H₂ through thermodynamic and kinetic synergetic effects. The unique cage-type structure interconnected by small windows exhibits high adsorption capacity for CO₂ while efficiently impeding adsorption diffusion of C₂H₂, which was proved by the single-component equilibrium and kinetic adsorption curves. Grand canonical Monte Carlo (GCMC) molecular calculations further show that the µ₃-OH⁻ of the framework have a stronger adsorption affinity for CO₂ through forming hydrogen bonds. Breakthrough experiments using Y-bptc as a CO₂-selective adsorbent proved that high-purity C₂H₂ (>99%) could be directly produced from one-step separation of CO₂/C₂H₂ (1/1, v/v) mixtures, which greatly reduced the separation process and energy consumption. In addition, the structure of Y-bptc due to the high charge density of the Y6 cluster has high stability under humid and high-temperature conditions adding to the application possibility in industry.

从乙炔 (C ₂ H ₂ ) 中选择性去除二氧化碳 (CO ₂ ) 是石化工业中一个重要的分离过程，但由于两种气体的物理化学性质相似，因此具有挑战性。在变压吸附中使用对CO ₂比对C ₂ H ₂具有优先亲和力的CO _{2选择性吸附剂被认为是分离CO 2} /C ₂ H ₂混合物的有前景的分离方法。在此，我们报道了一种超微孔金属有机骨架 Y-bptc，以实现 CO ₂ /C ₂ H的高效分离₂通过热力学和动力学的协同作用。独特的小窗相互连接的笼型结构对CO ₂具有很高的吸附能力，同时有效地阻碍了C ₂ H ₂的吸附扩散，单组分平衡和动力学吸附曲线证明了这一点。大经典蒙特卡罗（GCMC）分子计算进一步表明，骨架的μ ₃ -OH ^-通过形成氢键对CO ₂具有更强的吸附亲和力。使用 Y-bptc 作为 CO ₂选择性吸附剂的突破性实验证明，高纯度 C ₂ H _{2(>99%)可直接由CO 2} /C ₂ H ₂ (1/1, v/v)混合物的一步分离得到，大大降低了分离过程和能耗。此外，由于Y6簇的高电荷密度，Y-bptc的结构在潮湿和高温条件下具有高稳定性，增加了工业应用的可能性。