Wang Shanshan, Wu Yue, Zhang Ying, Zhang Zhicheng, Zhang Wenxiang, Li Xiaoyu, Ma Wuju, Ma Heping
School of Chemical Engineering and Technology, Xi'an Jiaotong University, Xi'an, Shaanxi710049, China.
School of Chemistry, Xi'an Jiaotong University, Xi'an, Shaanxi710049, China.
Langmuir. 2022 Jul 19;38(28):8667-8676. doi: 10.1021/acs.langmuir.2c01098. Epub 2022 Jul 1.
Here we report two HF acid resistant porous aromatic frameworks as adsorbents for high value-added electronic special gases (e.g., SF, NF, CF, Xe, Kr) separation. The New-PAF-1 and N-SOH exhibit exceptional adsorption selectivity for Xe and F-gases from semiconductor exhaust gas along with high physicochemical stability and excellent reusability, which have been collaboratively confirmed by single-component gas adsorption experiments, time-dependent adsorption rate tests, dynamic breakthrough experiments and regeneration tests. The theoretical calculations based on DFT and Mulliken atomic charge analyses elucidated the adsorption mechanism of New-PAF-1 and N-SOH toward F-gases, Xe, Kr, and N at molecular level, including adsorption site, binding energy and electrostatic potentials distribution. The systematic investigation sufficiently manifests that PAFs can act as highly stable porous adsorbents in harsh operating conditions.
在此，我们报道了两种耐氢氟酸的多孔芳香框架材料，作为用于分离高附加值电子特种气体（如SF、NF、CF、Xe、Kr）的吸附剂。新型PAF-1和N-SOH对半导体废气中的Xe和氟气表现出优异的吸附选择性，同时具有高物理化学稳定性和出色的可重复使用性，这已通过单组分气体吸附实验、随时间变化的吸附速率测试、动态突破实验和再生测试得到共同证实。基于密度泛函理论（DFT）和穆利肯原子电荷分析的理论计算，在分子水平上阐明了新型PAF-1和N-SOH对氟气、Xe、Kr和N的吸附机制，包括吸附位点、结合能和静电势分布。系统研究充分表明，多孔芳香框架材料在苛刻的操作条件下可作为高度稳定的多孔吸附剂。
