Non-fluorinated Triazine-Functionalized Pentiptycene-Based Nanoporous Organic Polymer for Highly Efficient SF₆/N₂ Separation

Efficient separation of sulfur hexafluoride (SF6) from SF6/N2 mixtures is essential for both environmental protection and industrial applications. We report a non-fluorinated triazine-functionalized pentiptycene-based nanoporous organic polymer (TNOP-1) synthesized through a one-pot method of pentiptycene quinone with cyanuric chloride. TNOP-1 exhibits a high specific surface area of 822 m2·g–1 and remarkable SF6/N2 selectivities of 95.0 at 273 K and 84.7 at 298 K. Dynamic breakthrough experiments further confirm efficient SF6 capture under ambient conditions. Furthermore, molecular dynamics simulations reveal dominant SF6 adsorption sites where polar triazine and ketone functionalities enhance host–guest interactions via framework C–H bonds. These findings offer important molecular-level design principles for SF6 capture in nanoporous organic polymers (NOPs) and are expected to advance next-generation materials for energy-efficient gas separation.