{"title":"密度泛函理论在还原脱氯研究中的应用","authors":"Jaya Das Schober, S. Kurwadkar, W. Harper","doi":"10.1002/rem.21765","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":46411,"journal":{"name":"Remediation-The Journal of Environmental Cleanup Costs Technologies & Techniques","volume":null,"pages":null},"PeriodicalIF":3.0000,"publicationDate":"2023-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Integrating density functional theory into reductive dechlorination research\",\"authors\":\"Jaya Das Schober, S. Kurwadkar, W. Harper\",\"doi\":\"10.1002/rem.21765\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":46411,\"journal\":{\"name\":\"Remediation-The Journal of Environmental Cleanup Costs Technologies & Techniques\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2023-08-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Remediation-The Journal of Environmental Cleanup Costs Technologies & Techniques\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1002/rem.21765\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ENVIRONMENTAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Remediation-The Journal of Environmental Cleanup Costs Technologies & Techniques","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/rem.21765","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ENVIRONMENTAL","Score":null,"Total":0}
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.