Origins of the peroxidase mimicking activities of graphene oxide from first principles.,Journal of Materials Chemistry B

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Origins of the peroxidase mimicking activities of graphene oxide from first principles.
Journal of Materials Chemistry B ( IF 6.1 ) Pub Date : 2020-09-01 , DOI: 10.1039/d0tb01765e
Di Wang ₁ , Xiaolin Song ₁ , Peng Li ₁ , Xuejiao J Gao ₁ , Xingfa Gao ₁

Affiliation

Graphene-based nanomaterials, including graphene oxide (GO) and reduced graphene oxide (rGO), play key roles in the nanozyme field. GO and rGO carrying various oxygen-containing functional groups, including epoxy, hydroxyl, ether, endoperoxide, carbonyl, carboxyl, and ester, have been reported to display peroxidase mimicking activities. However, the active center and the underlying mechanism responsible for its peroxidase mimicking activities still remain unclear. Herein, taking the oxidation of 3,3,5,5-tetramethylbenzidine (TMB) by H₂O₂ as the model reaction, we investigate the possible catalytic mechanisms using DFT calculations. The results indicate that the carbonyl groups are the active centers. The activation of the C [double bond, length as m-dash]

O bond is the key step in the catalytic cycle. The results will help realize the rational design of carbon-based nanozymes.

中文翻译：

从第一原理出发，模拟氧化石墨烯的过氧化物酶活性。

石墨烯基纳米材料，包括氧化石墨烯（GO）和还原氧化石墨烯（rGO），在纳米酶领域发挥着关键作用。据报道，携带各种含氧官能团（包括环氧基、羟基、醚、内过氧化物、羰基、羧基和酯）的GO和rGO表现出过氧化物酶模拟活性。然而，其过氧化物酶模拟活性的活性中心和潜在机制仍不清楚。本文以H ₂ O ₂氧化3,3,5,5-四甲基联苯胺(TMB)为模型反应，利用DFT计算研究了可能的催化机制。结果表明羰基是活性中心。 C的激活

O键是催化循环中的关键步骤。该结果将有助于实现碳基纳米酶的合理设计。

更新日期：2020-10-14

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