Volatile organic compounds (VOCs) seriously endanger human health due to their bioaccumulation and carcinogenic effects, while biochar adsorption method is regarded as one of the most potential VOCs removal technologies. In order to clarify the structure-activity relationship of biochar adsorption of VOCs, corn straw was used as a biomass raw material for chemically activated biochar preparation and liquid-phase adsorption experiments. The simulations including molecular dynamics simulations and quantum chemical simulations were carried out to verify the relevant conclusions. The results show that abundant O-/N-containing functional groups are constructed on the pore surface of chemically activated biochar, forming a typical hierarchical-functionalized pore structure. The hierarchical-functionalized pore structure has an ideal promotion effect on the adsorption of phenol. Specifically, mesoporous structure on biochar surface mainly determines adsorption of phenol. The hydroxyl group strengthens the adsorption of phenol, due to the increased electrostatic effect, while N-6 enhances the van der Waals force for the change of adsorption site, thereby strengthening the adsorption of phenol. This work provides theoretical support for the practical application of biochar for efficient VOCs removal technology.

挥发性有机化合物（VOC）的生物累积和致癌作用严重危害人类健康，而生物炭吸附法被认为是最有潜力的VOC去除技术之一。为了阐明VOCs生物炭吸附的构效关系，玉米秸秆被用作生物活性原料，用于化学活化生物炭的制备和液相吸附实验。进行了包括分子动力学模拟和量子化学模拟在内的模拟，以验证相关结论。结果表明，在化学活化生物炭的孔表面上构建了丰富的含O / N官能团，形成了典型的分层功能化孔结构。分级官能化的孔结构对苯酚的吸附具有理想的促进作用。具体而言，生物炭表面上的中孔结构主要决定了苯酚的吸附。羟基由于增加的静电效应而增强了对苯酚的吸附，而N-6增强了改变吸附位点的范德华力，从而增强了对苯酚的吸附。这项工作为有效去除VOCs的生物炭的实际应用提供了理论支持。从而加强了对苯酚的吸附。这项工作为有效去除VOCs的生物炭的实际应用提供了理论支持。从而加强了对苯酚的吸附。这项工作为有效去除VOCs的生物炭的实际应用提供了理论支持。