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Density Functional Theory Studies Of Chloroethene Adsorption On Zerovalent Iron

机译：零价铁吸附氯乙烯的密度泛函理论研究

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摘要

Adsorption of perchloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cis-DCE) on zerovalent iron is investigated using density functional theory (DFT) to evaluate hypotheses concerning the relative reactivity of these compounds on zerovalent iron. Four different chloroethene adsorption modes on the Fe(110) surface were studied using periodic DFT and the generalized gradient approximation (GGA). Of the adsorption sites examined, the atop site, where the chloroethene C=C bond straddles a surface iron atom, was the most energetically favorable site for the adsorption of all three chloroethenes. Electronic structure and property analyses provide an indication of the extent of sp~2-sp~3 hybridization. The strong hybridization of the π-bonding orbital between the chloroethene C=C bond and the iron surface suggests that adsorbed chloroethenes are strongly activated on Fe(110) and are likely precursors for subsequent chloroethene dissociation on the Fe surface. When the effect of solvation is indirectly taken into account in the DFT simulations by considering the hydration energies of chloroethenes in bulk water, the ordering of the adsorption energies of chloroethenes from the aqueous phase onto Fe(110) is in agreement with experimental observation (PCE > TCE > cis-DCE). Electronic properties of the adsorbed configurations of chloroethenes are also presented.
机译：使用密度泛函理论（DFT）研究了全氯乙烯（PCE），三氯乙烯（TCE）和顺二氯乙烯（cis-DCE）在零价铁上的吸附，以评估有关这些化合物在零价铁上的相对反应性的假设。使用周期性DFT和广义梯度近似（GGA）研究了Fe（110）表面上四种不同的氯乙烯吸附模式。在所考察的吸附位点中，氯乙烯C = C键横跨表面铁原子的最上面的位置是所有三种氯乙烯吸附的最有利于能量的位置。电子结构和性质分析提供了对sp〜2-sp〜3杂交程度的指示。氯乙烯C = C键与铁表面之间的π键轨道的强杂交表明，吸附的氯乙烯在Fe（110）上被强烈活化，并且很可能是随后的Fe上氯乙烯解离的前体。当通过考虑散装水中氯乙烯的水合能在DFT模拟中间接考虑溶剂化的影响时，氯乙烯从水相到Fe（110）的吸附能的顺序与实验观察（PCE）一致> TCE>顺式DCE）。还介绍了氯乙烯吸附构型的电子性质。

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