Fig. 3: DFT calculation unravel the mechanism of Fenton-like reaction under spatial nanoconfinement.
From: Water decontamination via nonradical process by nanoconfined Fenton-like catalysts
a Overview of strategies to elucidate the intrinsic principles of Fenton-like reactions in confined systems from macroscopic, mesoscopic to microscopic dimensions. b The proposed overall Fenton-like reaction mechanism in unconfined and confined systems. c Distributions of electrostatic potential (ESP) for CNTs, Co3O4-in-CNT, PAA, and interaction between Co3O4-in-CNT and PAA. d The free energy profiles of the proposed intermediates and TSs in the Co3O4-in-CNT/PAA and Co3O4-out-CNT/PAA system.
