• 关键词：剑麻纤维  多级孔炭  CuCl₂  生物质  动态吸附  巨正则系综蒙特卡洛方法

• 基金项目：国家重点研发计划（No. 2019YFC1805804）

• 文杰
• 华南理工大学，环境与能源学院，广州 510006

• 柳泽伟
• 华南理工大学，化学与化工学院，广州 510640

• 廖静
• 华南理工大学，环境与能源学院，广州 510006

• 奚红霞
• 华南理工大学，化学与化工学院，广州 510640

• 黄碧纯
• 华南理工大学，环境与能源学院，广州 510006;华南理工大学，工业聚集区污染控制与生态修复教育部重点实验室，广州 510006

• 摘要：以剑麻纤维为原料，通过简易的一步炭化活化法制备了一系列多孔炭材料，分别探究了3种温和的金属盐活化剂、活化剂与剑麻纤维的质量比和活化温度对炭材料的氯苯吸附量的影响，并通过BET、SEM、XRD、Raman、FT-IR、元素分析等手段表征其物理化学性质.结果表明，当采用CuCl₂为活化剂、CuCl₂与剑麻纤维的质量比为10∶1及活化温度为800 ℃时，制备得到的剑麻纤维基多孔炭（PCC）吸附性能最佳，其在氯苯浓度为1560 mg·m^-3时，吸附量达到856 mg·g^-1，而未经CuCl₂活化的炭材料（PC）的氯苯吸附量仅为15 mg·g^-1.氯苯吸附性能的提升主要归因于比表面积、孔容、无序性和表面含氧官能团的增加.此外，采用巨正则系综蒙特卡洛（GCMC）方法模拟氯苯分子在制备的多孔炭材料中的吸附行为，结果表明，该材料中孔径为0.5 nm的孔对氯苯分子的吸附能力最强，且对氯苯吸附起主导作用的为苯环中心和Cl原子与炭材料上连接含氧官能团的H原子之间的静电作用力.

• Abstract：A series of porous carbon materials were fabricated by a simple one-step activation method using sisal fiber as the carbon source. The effects of three mild metal salts as activating agents， the mass ratio of activating agent to sisal fiber and activation temperature on chlorobenzene adsorption capacity of porous carbon materials were explored. The physical and chemical properties of synthesized porous carbon were characterized by BET， SEM， XRD， Raman， FT-IR， and elemental analysis. The results exhibited that optimal synthesis conditions were employing CuCl₂ as the activating agent， the mass ratio of CuCl₂ to sisal fiber of 10∶1， and the activation temperature of 800 ℃. Under these conditions， the chlorobenzene adsorption capacity of the prepared sisal fiber-based porous carbon （PCC） was 856 mg·g^-1 at the concentration of chlorobenzene of 1560 mg·m^-3. However， the chlorobenzene adsorption capacity of the porous carbon material without CuCl₂ activation （PC） was only 15 mg·g^-1. The improvement of chlorobenzene adsorption ability was mainly attributed to the increase of specific surface area， pore volume， degree of disorder， and amount of surface oxygen-containing functional groups. In addition， the Grand Canonical Monte Carlo method was used to mimic the adsorption behavior of chlorobenzene molecules in the prepared porous carbon materials. The results showed that the pore with a size of 0.5 nm had the strongest interaction with chlorobenzene molecules， and the adsorption was dominantly related to the electrostatic force between the center of the benzene ring and the Cl atom from chlorobenzene with the H atom attached to the oxygen-containing functional group on the surface of the carbon materials.

• Key words：sisal fiber  hierarchical porous carbon  CuCl₂  biomass  dynamic adsorption  Grand Canonical Monte Carlo method

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