膜
选择性
分子动力学
过氧化氢
磁导率
化学
位阻效应
石墨烯
化学工程
色谱法
材料科学
分析化学(期刊)
纳米技术
计算化学
催化作用
立体化学
有机化学
生物化学
工程类
作者
Heming Sun,Shiyu Lv,Qingwei Gao,Zengxi Wei,Shuangliang Zhao
标识
DOI:10.1016/j.memsci.2024.122534
摘要
Designing high-performance membrane for the purification of hydrogen peroxide (H2O2) relies on an in-depth understanding of underlying separation mechanism. Herein, the microscopic mechanisms of separating H2O/H2O2 in different graphene oxide (GO) membranes are unraveled by means of molecular dynamics (MD) simulations. The effects of interlayer spacing (H), membrane thickness (L) and O/C ratio (R) on H2O permeability and H2O/H2O2 selectivity are analyzed, and it's found the membranes with H = 9 Å generally display excellent performance. In addition, optimal membrane structures (L40-H9-20%, and L30-H9-40%) for outstanding H2O/H2O2 separation performance are identified, toward which two separation mechanisms are proposed: at low O/C ratio, the molecular diffusibility is dominant, and the L40-H9-20% membrane achieves the H2O permeability of 69.0 kg·m−2·s−1 and the H2O/H2O2 selectivity of 6.93; at high O/C ratio, the molecular steric effect is dominant, and the L30-H9-40% membrane shows the H2O permeability of 27.7 kg·m−2·s−1 and H2O/H2O2 selectivity of 10.12. This study provides theoretical guidance on the preparation of high-performance membranes for H2O/H2O2 separation.
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