密度泛函理论在还原脱氯研究中的应用

IF 3 Q3 ENGINEERING, ENVIRONMENTAL
Jaya Das Schober, S. Kurwadkar, W. Harper
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引用次数: 0

摘要

地下水中经常检测到氯化有机物,威胁着全球饮用水供应的质量。一种很有前途的地下水修复方法是还原脱氯(RD),其中氯原子被依次去除并被氢取代,产生危害较小的副产品。本文首次根据密度泛函理论(DFT)作为一种研究工具的日益融合,对RD研究进行了综述。DFT已被用于揭示一系列相关地下水污染物的各种反应特性,包括1,2,3-三氯丙烷、六氯苯和各种二恶英。DFT模型揭示了表面相互作用在驱动催化驱动的RD动力学中的作用。从DFT中收集的见解也阐明了生物介导的RD的机制。还讨论了未来研究的问题和挑战。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Integrating density functional theory into reductive dechlorination research
Chlorinated organics have been frequently detected in groundwaters, threatening the quality of drinking water supplies worldwide. A promising method for groundwater remediation involves reductive dechlorination (RD), in which chlorine atoms are sequentially removed and substituted by hydrogen, producing less harmful byproducts. In this paper, for the first time, RD research is reviewed in light of the growing incorporation of density functional theory (DFT) as a research tool. DFT has been used to uncover a variety of reaction properties for a range of relevant groundwater pollutants, including 1,2,3‐trichloropropane, hexachlorobenzene, and various dioxins. DFT models have revealed the role of surface interactions in driving the kinetics of catalytically driven RD. Mechanisms involved with biologically mediated RD have also been elucidated with insights gleaned from DFT. Issues and challenges for future research are also discussed.
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来源期刊
CiteScore
3.50
自引率
21.10%
发文量
37
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