Developing efficient CO adsorbents is imperative to mitigate excessive CO emission. This study employs density functional theory (DFT), Molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations to investigate CO capture performance in x-pcu-n via pressure-driven breathing effect at 195 K. The breathing effect is influenced by the ligand length and predominantly achieved through ligand twisting under 20–40 kPa. Longer ligands facilitate greater breathing effect, expanding dimensions by 1.04–1.24 times, thereby enhancing available space and exposing additional adsorption sites for selective CO uptake. The resulting capacities are measured at 10.48, 9.44, 9.30, and 5.23mmol/g, with CO over N selectivity of 1714.44, 1368.84, 1784.15, and 1224.59, respectively, in x-pcu-n (n = 4, 3, 2, and 1) at 100 kPa. This study elucidates the pressure-driven breathing effect and their applicability in CO capture and separation processes, offering theoretical insights for the development of efficient CO adsorption materials utilizing pressure-driven flexible MOFs.

中文翻译：

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在柔性 MOF 中通过 N2 高效捕获 CO2：压力驱动呼吸效应


开发高效的二氧化碳吸附剂对于减少二氧化碳过量排放势在必行。本研究采用密度泛函理论 (DFT)、分子动力学 (MD) 和大正则蒙特卡罗 (GCMC) 模拟，通过 195 K 下的压力驱动呼吸效应来研究 x-pcu-n 中的 CO 捕获性能。呼吸效应受到影响由配体长度决定，主要通过 20-40 kPa 下的配体扭曲来实现。较长的配体促进更大的呼吸效应，将尺寸扩大1.04-1.24倍，从而增加可用空间并暴露更多的吸附位点以选择性吸收CO。在 x-pcu-n（n = 4、3、2、和 1) 在 100 kPa 下。这项研究阐明了压力驱动呼吸效应及其在 CO 捕获和分离过程中的适用性，为利用压力驱动柔性 MOF 开发高效 CO 吸附材料提供了理论见解。