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Performance of edges on carbon for the catalytic hydroxylation of benzene to phenol

机译：边缘碳的催化性能苯酚羟基化的苯

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摘要

Carbon catalyst is regarded as an efficient and environment-friendly material for the direct oxidation of benzene to phenol. However, the essence and detailed performances of the active sites are still unclear at the molecular level. In the present study, the role of typical defect sites on carbon for benzene hydroxylation to phenol with hydrogen peroxide as the oxidant was theoretically investigated at M06-2x/6-311+ +G(d, p) level in acetonitrile solution. The carbon with defect sites was modeled with armchair and zigzag edges. The turnover frequency analysis indicated that the rate-controlling step was associated with the HO-OH bond cleavage in the H2O2 moiety for the formation of hydroxyl radical. For both the armchair and zigzag edges on carbon material, the defect site plays an essential role in the hydroxyl radical formation from H2O2. In the presence of water, the defect site of carbon could readily be hydrated, where the zigzag defect site could be more easily hydrated to hydroquinone than the defect armchair site. Furthermore, the zigzag defect carbon exhibits better catalytic performance than the armchair defect carbon. Based on activation strain analysis, there is a stronger stabilizing transition state interaction in the zigzag defect carbon than that in the defect armchair carbon, which arises from a narrower HOMO-LUMO gap. The present study could shed some light on the essence and function of active sites on carbon for the benzene hydroxylation to phenol.
机译：碳催化剂被认为是一种有效的和直接的环境友好型材料苯氧化苯酚。本质和详细的活动演出网站在分子水平上仍不清楚。在目前的研究中,典型缺陷的作用网站对苯羟基化碳苯酚与过氧化氢作为氧化剂从理论上研究了在M06-2x / 6 - 311 + + G (d,在乙腈溶液p)水平。与缺陷站点与扶手椅和建模锯齿形边缘。表明,速率控制步骤与HO-OH相关债券的乳沟过氧化氢基为羟基的形成激进。碳材料,缺陷现场发挥了在氢氧自由基形成至关重要的作用过氧化氢。网站的碳可能容易水化,锯齿形缺陷的网站可能会更容易水合氢醌比缺陷扶手椅网站。表现出更好的催化性能比扶手椅缺陷碳。应变分析,有一个更强的稳定过渡态交互的锯齿形缺陷碳比缺陷扶手椅,来自一个窄HOMO-LUMO差距。本研究做了一些阐述碳活性中心的本质和功能对苯酚的苯羟基化。

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