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首页> 外文期刊>RSC Advances >Theoretical and experimental evidence for rGO-4-PP Nc as a metal-free Fenton-like catalyst by tuning the electron distribution
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Theoretical and experimental evidence for rGO-4-PP Nc as a metal-free Fenton-like catalyst by tuning the electron distribution

机译：通过调节电子分布将rGO-4-PP Nc用作无金属类Fenton催化剂的理论和实验证据

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The application of the classical Fenton reaction has long been limited by several problems, such as metallic sludge and narrow pH range, which derived from the metal components in the catalyst. Developing a metal-free Fenton catalyst may efficiently address these problems. Here, we firstly perform a density functional theory (DFT) study to explore the possibility of developing the 4-phenoxyphenol molecule-doped reduced graphene oxide nanocomposite (rGO-4-PP Nc) as a metal-free Fenton-like catalyst by tuning the electron distribution. The theoretical calculation results reveal that rGO-4-PP Nc can act as an efficient Fenton-like catalyst for H2O2 activation and pollutant degradation through formation of electron-rich O and electron-deficient C centers on the C–O–C bridge. The actual rGO-4-PP Nc is also prepared via a surface complexation and copolymerization process. The experimental evidence, such as that gained from XRD, FIIR and EPR analysis, confirm the theoretical models and the dual-reaction-center Fenton-like mechanism. This work provides a basis for theoretical calculation to guide the actual synthesis and prediction of catalytic activity of the Fenton-like catalysts, and also offers a creative perspective to develop new generation metal-free Fenton catalysts by tuning the electron distribution using organic polymers.
机译：长期以来，经典芬顿反应的应用一直受到几个问题的限制，例如金属淤渣和狭窄的pH范围，这些问题源于催化剂中的金属成分。开发无金属的Fenton催化剂可以有效解决这些问题。在这里，我们首先进行密度泛函理论（DFT）研究，以探索通过调节4-苯氧基苯酚分子掺杂的还原氧化石墨烯纳米复合材料（rGO-4-PP Nc）作为无金属的Fenton类催化剂的可能性。电子分布。理论计算结果表明，rGO-4-PP Nc可以作为H 2 O 2 的高效Fenton状催化剂通过在C–OC–C桥上形成富电子的O和缺电子的C中心，使活化和污染物降解。实际的rGO-4-PP Nc也可以通过表面络合和共聚过程制备。从XRD，FIIR和EPR分析获得的实验证据证实了理论模型和双反应中心Fenton样机理。这项工作为理论计算提供了基础，以指导Fenton类催化剂的实际合成和催化活性的预测，并且为通过使用有机聚合物调节电子分布来开发新一代无金属Fenton催化剂提供了创造性的观点。

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