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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Understanding Water Adsorption and the Impact on CO2 Capture in Chemically Stable Covalent Organic Frameworks
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Understanding Water Adsorption and the Impact on CO2 Capture in Chemically Stable Covalent Organic Frameworks

机译：了解水吸附和对化学稳定的共价有机骨架中CO2捕获的影响

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摘要

In this work, a diverse set of chemically stable covalent organic frameworks (COFs) has been studied to understand their water adsorption behavior and how water adsorption will affect CO2 capture performance in the COFs using grand canonical Monte Carlo (GCMC) simulations. Our results revealed three different types of water adsorption behavior in the COFs: (1) initial small water cluster formation was followed by early monolayer coverage in COFs with a smooth hydrophilic surface, such as TpPa-1, TpPa-NO2, and DAAQTFP; (2) hydrophobic functional groups presented in the hydrophilic surface of the COFs, such as COF-42, COF-43, and TpBD, could disrupt the water monolayer formation, which would delay the pore filling of water in the COFs; and (3) instantaneous pore filling of water molecules could happen without any nucleation stage for COFs with relatively small pores, such as NPN-COFs. In general, hydrophilic surface and small pore sizes are two good features for COFs to be used in water adsorption applications at low relative humidity (RH). Geometric steric effect may disrupt the pore filling of water in COFs. On the other hand, NPN-COFs provide good CO2 capture performance and water tolerance to a low RH (p/p(0), = 0.1) due to their small pores with hydrophobic surface. It is also exciting to find out that CO2 capture in COF-300 can tolerate a high RH of 0.8 due to its superhydrophobic surface and the unique interplanar space for CO2 uptake.
机译：在这项工作中，一组不同的化学性质稳定的共价有机骨架（COF的）进行了研究，以了解他们的水吸附行为，以及如何吸水会影响使用蒙特卡罗（GCMC）模拟的COF的二氧化碳捕集性能。我们的结果揭示了COF中三种不同类型的水吸附行为：（1）初始小水簇形成随后在COF中的早期单层覆盖，具有光滑的亲水表面，如TPPA-1，TPPA-NO2和DAAQTFP; （2）在COF的亲水表面中呈现的疏水性官能团，例如COF-42，COF-43和TPBD，可能会破坏水单层形成，这将延迟COF中的水的孔隙填充物; （3）瞬时孔隙填充水分子可能会发生没有任何成核阶段的COF，孔的孔，例如NPN-COF。通常，亲水表面和小孔径尺寸是用于在低相对湿度（RH）的水吸附应用中的COF的两个良好特征。几何空间效果可能会破坏COF中水的孔隙填充。另一方面，由于其具有疏水表面的小孔，NPN-COF为低RH（P / P（0），= 0.1）提供良好的CO 2捕获性能和耐水性。发现COF-300中的CO2捕获也可以耐受0.8的高RH，因为其超疏水表面和CO2摄取的独特的白板空间。

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    Ge Yuxin; Zhou Hao; Ji Yujin; Ding Lifeng; Cheng Yuanyuan; Wan Ruiyao; Yang Siyuan; Liu Yufeng; Wu Xiaoyu; Li Youyong;

  • 作者单位

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Jiangsu Key Lab Carbon Based Funct Mat &

    Devices Suzhou 215213 Jiangsu Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Suzhou Univ Sci &

    Technol Sch Environm Sci &

    Engn Suzhou 215009 Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Xian JiaoTong Liverpool Univ Suzhou Dushu Lake Higher Educ Town Dept Chem 111 Renai Rd Suzhou 215123 Jiangsu Peoples R China;

    Soochow Univ Inst Funct Nano &

    Soft Mat FUNSOM Jiangsu Key Lab Carbon Based Funct Mat &

    Devices Suzhou 215213 Jiangsu Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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