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4 Result(s)

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  1. No Access

    Article

    Functionalized linker to form high-symmetry adsorption sites in micropore COF for CO2 capture and separation: insight from GCMC simulations

    Understanding the internal mechanism of CO2 adsorption and separation of COF adsorbent materials is of great significance for high-efficiency carbon capture and storage (CCS). Herein, polyarylether-based covalent...

    Huili **n, Sainan Zhou, Shengyu Xu, Wanru Zhai, Sen Liu… in Journal of Materials Science (2022)

  2. No Access

    Article

    Tracking CO2 capture and separation over N2 in a flexible metal–organic framework: insights from GCMC and DFT simulations

    Investigations on the structural transition and property of the intermediate structures are significant to understand the gas adsorption and separation performance in flexible metal–organic frameworks (MOFs). ...

    Xuefeng Liu, Maohuai Wang, Sainan Zhou, Jiahui Wang… in Journal of Materials Science (2021)

  3. No Access

    Article

    High-efficiency CO2 capture and separation over N2 in penta-graphene pores: insights from GCMC and DFT simulations

    CO2 capture and separation over N2 in penta-graphene (PG) slit pores (PG-x, x = 7−12) were investigated by using grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations. GCMC results sh...

    **aoqing Lu, Maohuai Wang, Guanwei Luo, Sainan Zhou… in Journal of Materials Science (2020)

  4. No Access

    Article

    Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study

    A novel boron nitrogen monolayer named as inorganic graphenylene (IGP) was proposed for H2 purification, and its stability was confirmed by the calculated cohesive energy and phonon dispersion spectrum. Using the...

    **g Xu, Sainan Zhou, Pengpeng Sang, **g Li, Lianming Zhao in Journal of Materials Science (2017)