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增强PCDD/F吸附性比添加生物炭:一项DFT-D研究

Shijian Xiong¹, Minghui Tang¹, Wenqian Jiang¹

¹State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou, 310027, PR China.

Journal of environmental management

|July 15, 2023

概括

添加生物炭有效吸附多二二二氧化/ (PCDD/F),而酸显示出最强的增强. 这项研究指导了用于工业排放控制的先进碳材料的设计.

科学领域:

环境化学环境化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

多二二二氧化/ (PCDD/F) 具有重大环境和健康风险.
控制PCDD/F排放至关重要,其中2,3,4,7,8-五二二-p- (PeCDF) 是毒性的关键因素.
生物炭被探索为PCDD/F的潜在吸附剂,但其效率可以提高.

研究的目的:

为了研究不同的 (N) 种如何增强生物炭上的2,3,4,7,8-PeCDF的吸附.
为设计适合工业PCDD/F排放控制的碳材料提供见解.
阐明N-化生物炭和PeCDF之间的相互作用机制.

主要方法:

使用密度函数理论 (DFT) 计算的系统计算调查.
对原始和N-doped生物炭的吸附能量和相互作用距离的分析.
吸附性能与不同N兴奋剂类型 (石墨,金,) 和含量的比较.

主要成果:

纯净的生物炭通过π-π电子捐赠-接受器 (EDA) 相互作用吸附2,3,4,7,8-PeCDF.
与原始生物炭相比,兴奋剂显著提高了PeCDF在生物炭上的吸附.
烯酸N-化生物炭表现出最强的吸附,具有较高的吸附能量和较短的相互作用距离,而不是石墨和烯酸N化.
增强的吸附性归因于改善的π-πEDA和静电相互作用.
N兴奋剂物种的类型比兴奋剂含量有更大的影响力,而pyrrolic N是最有效的.

结论:

烯酸N-化生物炭在吸附2,3,4,7,8-PeCDF方面非常有效,比其他N-化变体提供更高的性能.
该研究为在工业PCDD/F清除中使用N-化生物炭提供了关键的理解.
兴奋剂 (N-doping),特别是酸 (pyrrolic N),增强了吸附能力,并为环境修复提供了一个有前途的战略.

关键词:

2,3,4,7,8-五二二子-p- furan 的使用情况.吸附方式吸附方式吸附方式生物炭是一种生物炭.密度函数理论密度函数理论在N-兴奋剂方面,N-兴奋剂是指N-doping.

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