A theoretical investigation on sulfidated nanoscale zero valent iron for removal of cis-DCE and PCE

Jessica Jein White, Ming Zhou, J. J. Hinsch, William W. Bennett, Yun Wang
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Abstract

The organochlorine contaminants in wastewater can be degraded by using sulfidated nanoscale zero-valent iron. However, the specific role of S dopants and the underlying degradation mechanism are largely unknown. In this study, we applied ab initio molecular dynamics and density functional theory to investigate the remediation mechanism of two chlorinated organic compounds, cis-dichloroethene and tetrachloroethene, focusing on the role of sulfur dopant coverage on the nZVI surface, represented by a stepped Fe(211) facet, and compare it to a flat (110) surface. Our results revealed that low S coverage facilitates the dissociation of the contaminants due to stronger interaction with the iron surface. Conversely, high S coverage initially hinders dissociation but promotes adsorption of the contaminants for later dissociation, suggesting a potential benefit for remediation. By comparing with the water molecule adsorption energies, we demonstrate that S doping enhances selectivity towards these contaminants only at high S coverage. Our theoretical findings, therefore, highlight the importance of optimizing S coverage for effective wastewater treatment using sulfidated nanoscale zero-valent iron.
硫化纳米级零价铁去除顺式二氯乙烷和多氯乙烷的理论研究
废水中的有机氯污染物可通过使用硫化纳米级零价铁来降解。然而,S掺杂剂的具体作用和基本降解机制在很大程度上还不为人所知。在本研究中,我们应用 ab initio 分子动力学和密度泛函理论研究了两种氯化有机化合物(顺式二氯乙烷和四氯乙烯)的降解机制,重点研究了硫掺杂剂在 nZVI 表面(以阶梯状 Fe(211) 面为代表)上的作用,并将其与平面 (110) 表面进行了比较。我们的研究结果表明,由于与铁表面的相互作用较强,低硫覆盖率有利于污染物的解离。相反,高 S 覆盖率最初会阻碍污染物的解离,但会促进污染物的吸附,以便日后解离,这表明高 S 覆盖率对修复具有潜在的益处。通过与水分子吸附能的比较,我们证明只有在高 S 覆盖率的情况下,S 掺杂才能提高对这些污染物的选择性。因此,我们的理论发现强调了优化 S 覆盖率对于利用硫化纳米级零价铁有效处理废水的重要性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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CiteScore
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