Activation of NO 2 by Modifying the Porphyrin Unit with Oxygen in a MnN 4 Graphene Layer

摘要

In this article, the activation of N-O bonds in NO2 molecules has been investigated by Density Functional Theory (DFT) calculations. Considering the graphene-based MnN4 layer, nitrogen atoms in the porphyrin unit were sequentially replaced with oxygen atoms to create different MnNmOn/G (m+n=4 and 1