Abstract Insight into the microcosmic mechanism of the nitrogen functionalized activated carbon for phenol removal from wastewater has attracted widespread attention. In this work, density functional theory (DFT) calculations were adopted to investigate the adsorption behaviors of phenol molecules on different nitrogen-containing groups of activated carbon. Ammonia modification under microwave radiation was performed to adjust surficial chemical characteristics for maximizing phenol adsorption capacity of activated carbon. The DFT results demonstrated that phenol molecules were favorable for adsorption on the pyridine group and quaternary nitrogen group of activated carbon, and these were attractive enough to resist the interference of water adsorption. In the side adsorption configurations, the adsorption of phenol molecule on the surface of amine group, pyrrole group and all the oxygen functional groups was not stable due to competitive adsorption of water molecules. Combined with the experimental results, it could be inferred that the excellent phenol adsorption capacity of the microwave-assisted ammonia modified activated carbon resulted from the conversion of surface chemistry properties to low oxygen and high nitrogen components. Among the nitrogen-containing functional groups on the modified activated carbon surface, formation of pyridine groups was proved to be the key for phenol uptake.

中文翻译：

---

活性炭的微波辅助氨改性有效去除废水中的苯酚：DFT 和实验研究

摘要 深入了解氮功能化活性炭去除废水中苯酚的微观机制已引起广泛关注。在这项工作中，采用密度泛函理论（DFT）计算来研究苯酚分子在不同含氮基团活性炭上的吸附行为。在微波辐射下进行氨改性以调整表面化学特性，以最大限度地提高活性炭的苯酚吸附能力。DFT结果表明苯酚分子有利于吸附在活性炭的吡啶基团和季氮基团上，这些分子具有足够的吸引力来抵抗水吸附的干扰。在侧吸附构型中，由于水分子的竞争吸附，苯酚分子在胺基、吡咯基和所有氧官能团表面的吸附不稳定。结合实验结果可以推断，微波辅助氨改性活性炭优异的苯酚吸附能力源于表面化学性质向低氧高氮组分的转化。在改性活性炭表面的含氮官能团中，吡啶基团的形成被证明是苯酚吸收的关键。可以推断，微波辅助氨改性活性炭优异的苯酚吸附能力是由于表面化学性质向低氧和高氮组分的转化。在改性活性炭表面的含氮官能团中，吡啶基团的形成被证明是苯酚吸收的关键。可以推断，微波辅助氨改性活性炭优异的苯酚吸附能力是由于表面化学性质向低氧和高氮组分的转化。在改性活性炭表面的含氮官能团中，吡啶基团的形成被证明是苯酚吸收的关键。