Fig. 5: DFT simulation of the C-H bond cleavage step on IrO2 electrocatalyst.
From: CoOx clusters-decorated IrO2 electrocatalyst activates NO3- mediator for benzylic C-H activation
Proposed reaction pathways of C-H bond cleavage a directly on the IrO2(100)-Ov surface and b mediated by a NO3● radical. Calculated energy profiles of the proposed reaction pathways c, without and d, with the NO3● radical. e Side view and f top view of the B0 state.
