A density functional theory-driven multifunctional design of metal-organic framework decorated glass fiber filters...

Advanced air filtration systems have attracted significant attention due to their high efficiency, broad application scope and long-term reliability in removing air pollutants. Density functional theory (DFT) has played a crucial role in exploring the removal mechanisms for air pollutants at the atomic level, thereby enabling the rational optimization of material properties to enhance air filters performance. Herein, a multifunctional air filter (GF/CS/ZIF-8) featuring a three-dimensional interconnected network was rationally fabricated by integrating glass fiber (GF), chitosan (CS), and zeolitic imidazolate framework-8 (ZIF-8), guided by DFT simulations. The resulting composite exhibits outstanding particulate matter (PM) removal performance, achieving an efficiency of 99.56 ± 0.41 % for PM_0.3, along with a high-quality factor of 0.037 ± 0.0011 Pa^-1 under optimized composition (50 % GF content and 7.38 wt% ZIF-8 loading). The strong interfacial binding between CS and ZIF-8, as quantitatively confirmed by DFT calculations, underpins remarkable stability. The filter maintained high performance (98.42 ± 0.026 % for PM_0.3 removal efficiency and a pressure drop of 156.7 ± 1.24 Pa) during 12 h continuous filtration, with no observable shedding of ZIF-8. In addition, the composite demonstrates exceptional volatile organic compounds (VOCs) adsorption capability, with removal efficiencies exceeding 94 %. DFT simulations further verified the feasibility of VOCs desorption, confirming the regeneration potential of the filter. Importantly, by exploiting the pH-responsive behavior of ZIF-8, the composite exhibits selective and robust antibacterial activity while maintaining excellent biosafety. Overall, the as-prepared air filter combines high PM removal efficiency, excellent VOCs adsorption capacity and superior antibacterial activity, providing a promising strategy for efficient air purification systems.