苯酚在多孔金属有机框架材料中吸附扩散的分子模拟

Phenol is considered as a priority pollutant in environment due to its high toxicity and hard to biodegradation, thus its effective removal is very important. We here report a molecular simulation study to probe the adsorption and diffusion mechanisms of phenol in two metal-organic frameworks (MOFs) Cu-BTC and MIL-53(Al). The results indicate that Cu-BTC has excellent adsorption ability to low concentration of phenol solution. It reaches the saturation adsorption at concentration of 200 mg·L⁻¹ and adsorption capacity is 80 mg·L⁻¹；MIL-53(Al) adsorbs a large amount phenol at the concentration exceeds 500 mg·L⁻¹ and its adsorption capacity is 450 mg·L⁻¹. To well understand the adsorption process of phenol, the diffusion behavior was further investigated that the hydrogen bond and π − π stacking interactions are the main adsorption forces. This study not only provides fundamental insight into the microscopic properties on the adsorption of phenol by nanomaterials, but shows that Cu-BTC and MIL-53 (Al) have potential applications in the removal of phenol pollutants.