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富氮生物质衍生碳吸附剂上甲基橙的多阶段吸附:DFT 和 MD 评估。

Multi-stage adsorption of methyl orange on the nitrogen-rich biomass-derived carbon adsorbent: DFT and MD evaluation.

机构信息

School of Energy and Power Engineering, Jiangsu University, 212013, Jiangsu, China; School of Water, Energy and Environment, Cranfield University, Cranfield, MK43 0AL, UK.

School of Energy and Power Engineering, Jiangsu University, 212013, Jiangsu, China.

出版信息

Chemosphere. 2023 Oct;338:139218. doi: 10.1016/j.chemosphere.2023.139218. Epub 2023 Jul 4.

DOI:10.1016/j.chemosphere.2023.139218
PMID:37414293
Abstract

Dyes that are released into the environment may have negative effects on living organisms. To address this issue, a biomass-derived carbon adsorbent made from Enteromorpha was tested for its ability to remove methyl orange (MO) from wastewater. The adsorbent was found to be effective in removing MO, with a 1:4 impregnation ratio producing an adsorbent that could remove 96.34% of MO from a 200 mg/L solution using only 0.1 g of adsorbent. At higher concentrations, the adsorption capacity increased up to 269.58 mg/g. Through molecular dynamics simulations, it was discovered that after mono-layer adsorption reached saturation, the remaining MO molecules in solution formed hydrogen bonds with the adsorbed MO, which led to further aggregation on the adsorbent surface and increased adsorption capacity. Additionally, theoretical investigations revealed that the adsorption energy of anionic dyes increased with Nitrogen-doped carbon materials, with the pyrrolic-N site having the highest adsorption energy for MO. The carbon material derived from Enteromorpha showed promise in treating wastewater containing anionic dyes, thanks to its high adsorption capacity and strong electrostatic interaction with the sulfonic acid groups of MO.

摘要

染料释放到环境中可能会对生物产生负面影响。为了解决这个问题,我们测试了一种由浒苔制成的生物质衍生碳吸附剂,以评估其从废水中去除甲基橙(MO)的能力。结果表明,该吸附剂对 MO 的去除效果显著,在 1:4 的浸渍比下,仅使用 0.1 g 的吸附剂,就可以从 200mg/L 的溶液中去除 96.34%的 MO。在更高的浓度下,吸附容量增加到 269.58mg/g。通过分子动力学模拟,我们发现当单层吸附达到饱和后,溶液中剩余的 MO 分子与吸附的 MO 形成氢键,导致在吸附剂表面进一步聚集,从而增加了吸附容量。此外,理论研究表明,氮掺杂碳材料对阴离子染料的吸附能增加,其中吡咯-N 位对 MO 的吸附能最高。浒苔衍生的碳材料在处理含有阴离子染料的废水方面具有广阔的应用前景,这得益于其高吸附容量和与 MO 磺酸基团之间的强静电相互作用。

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