Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing, 210096, China.
Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, School of Energy and Environment, Southeast University, Nanjing, 210096, China.
J Environ Manage. 2022 Mar 1;305:114360. doi: 10.1016/j.jenvman.2021.114360. Epub 2021 Dec 24.
The adsorption/desorption behaviors of semi-volatile organic compounds (SVOCs: 1,2,3,4-tetrachlorobenzene (TCB) and phenol) in vapor phase by activated carbon (AC) were investigated by the experiments and density functional theory calculation. Investigations showed that at 100-160 °C, the adsorption capacities of TCB and phenol on AC were in the range of 176.6-342.0 mg/g and 24.0-66.4 mg/g, respectively. Increasing the temperature inhibited the SVOCs adsorption. TCB tended to be adsorbed on AC surface by monolayer, whereas the phenol was multilayer adsorption. The stronger interaction between SVOCs and active sites resulted in a higher desorption temperature (TCB: 255-689 °C; phenol: 200-369 °C). The SVOCs adsorption on AC was fitted well by the pseudo-first-order kinetic model, their lower concentration and larger molecular structure influenced the AC external mass transfer and intraparticle diffusion. TCB and phenol were adsorbed on graphite layer by a parallel manner, their highest adsorption energies were -75.59 kJ/mol and -55.00 kJ/mol, respectively. Oxygen-containing groups altered the charge distribution of the atoms at the edge of the graphite layer, which improved the SVOCs adsorption through enhancement of electrostatic interactions and formation of hydrogen bonds. The carboxyl and lactone groups played a critical role in improving the TCB adsorption capacity, while the carboxyl was important for phenol adsorption.
通过实验和密度泛函理论计算研究了半挥发性有机化合物（SVOCs：1,2,3,4-四氯苯（TCB）和苯酚）在气相中被活性炭（AC）吸附/解吸的行为。研究表明，在 100-160°C 时，TCB 和苯酚在 AC 上的吸附容量分别在 176.6-342.0mg/g 和 24.0-66.4mg/g 范围内。升高温度会抑制 SVOCs 的吸附。TCB 倾向于单层吸附在 AC 表面，而苯酚则是多层吸附。SVOCs 与活性位之间的相互作用越强，解吸温度越高（TCB：255-689°C；苯酚：200-369°C）。SVOCs 在 AC 上的吸附很好地符合伪一级动力学模型，其较低的浓度和较大的分子结构影响了 AC 的外部传质和颗粒内扩散。TCB 和苯酚以平行的方式吸附在石墨层上，它们的最大吸附能分别为-75.59 kJ/mol 和-55.00 kJ/mol。含氧基团改变了石墨层边缘原子的电荷分布，通过增强静电相互作用和形成氢键，提高了 SVOCs 的吸附。羧基和内酯基团对提高 TCB 的吸附能力起着关键作用，而羧基对苯酚吸附很重要。
