Fig. 1: Theoretical prediction of H2O2 lysis in different environments.
From: Steering H2O2 lysis pathway for ROS generation in Prussian blue nanozymes via alkali cation doping
Structures of the initial, intermediate and final configurations of the dissociative process of H2O2 on a the pristine PB surface, b the PB-H2O interface and c the PB-H2O/H3O+ interface during c-AIMD simulation. The gray balls represent C atoms, the blue balls represent N atoms, the red balls represent O atoms, the white balls represent H atoms, and the greyish blue balls represent Fe atoms (H2O2 adsorption sites). d Scheme of energy barriers for H2O2 lysis on different surfaces. The dissociative barriers for H2O2 on e the pristine PB surface and f the PB-H2O interface.
