活性炭表面官能团对苯吸附性能影响的分子模拟

利用Material Studio(MS)软件构建了具有氢基、羟基、羰基和羧基不同官能团的活性炭结构模型，并使用巨正则蒙特卡洛方法，在微观层面上分析了活性炭吸附苯分子的吸附等温线、等量吸附热、吸附作用能以及吸附构型。结果表明：活性炭中引入羧基和羰基官能团有利于提高其对苯分子的吸附量和吸附速率，且羧基的影响程度要高于羰基；而氢基和羟基的引入，不利于苯分子在活性炭中的吸附。分析原因主要是酸性含氧官能团的引入可以为苯吸附提供高能吸附位点，而羟基和氢基团分别使活性炭极性和炭密度降低，使其对苯的吸附性能下降。

Molecule Simulation on the Effects of Surface Functional Groups of Activated Carbon on the Benzene Adsorption Performance

Activated carbon models with different functional groups of —H, —OH, —C＝O and —COOH were constructed by the Material Studio (MS) software. From the microscopic level, the processes of benzene adsorption on activated carbon were studied by the Grand Canonical Monte Carlo method including adsorption isotherms, isosteric heats of adsorption, adsorption energies, and adsorption configurations. The results indicate that the introduction of —C＝O and —COOH increases the adsorption quantity and rate of benzene molecules, and the influence degree of  —COOH is higher than that of —C＝O. However, the introduction of —H and —OH disfavors the adsorption process of benzene molecules on activated carbon. The main reason is that the acidic oxygen containing functional groups provide high energy adsorption sites for benzene adsorption, while hydroxyl and hydrogen groups reduce the polarity and carbon density, thus, reduce the benzene adsorption performance.