Effect of nitrogen- and oxygen-containing functional groups on adsorption of styrene by activated carbon: A theoretical study by density functional theory

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-10-03 DOI:10.1016/j.comptc.2024.114896

Yihuan Zhou, Qiang Xie, Hongyang Zhou, Shimei Gu, Dingcheng Liang, Jinchang Liu

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Abstract

Activated carbon adsorption is one of the mainstream technologies for controlling VOCs emissions such as styrene, with surface functional groups significantly influencing its adsorption capacity. The adsorption mechanism of styrene on functionalized AC was studied using DFT calculations. Results show that nitrogen and oxygen doping altered the local electrostatic potential of AC, reduced the average LOLIPOP index of the internal ring, and enhanced styrene adsorption to varying degrees. AC with hydroxyl and pyrrolic groups significantly improved styrene adsorption (Ead = -13.76, -12.86 kcal/mol). Styrene adsorption on AC is a physisorption process, primarily dominated by π-π stacking, with dispersion interactions as the main contributor (61–70 %). In addition to π-π stacking, weak hydrogen bonds between styrene and AC functionalized with hydroxyl, amino, and pyrrolic N groups further enhance the adsorption capacity. Enhancing the synergistic effect of hydrogen bonding and π-π stacking is key to significantly improving adsorption capacity.

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含氮和含氧官能团对活性炭吸附苯乙烯的影响：密度泛函理论的理论研究

活性炭吸附是控制苯乙烯等挥发性有机化合物排放的主流技术之一，其表面官能团对吸附能力有很大影响。本文利用 DFT 计算研究了苯乙烯在功能化活性炭上的吸附机理。结果表明，氮和氧的掺杂改变了 AC 的局部静电位，降低了内环的平均 LOLIPOP 指数，在不同程度上增强了苯乙烯的吸附能力。带有羟基和吡咯烷基团的 AC 能明显改善苯乙烯的吸附（Ead = -13.76, -12.86 kcal/mol）。苯乙烯在 AC 上的吸附是一个物理吸附过程，主要由 π-π 堆叠作用主导，而分散相互作用是主要的吸附作用（61-70%）。除了 π-π 堆叠作用外，苯乙烯与羟基、氨基和吡咯烷 N 基团官能化的 AC 之间的弱氢键也进一步增强了吸附能力。增强氢键和 π-π 堆叠的协同效应是显著提高吸附容量的关键。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.