Fig. 5: DFT calculations to understand the role of Cl־ on the reaction mechanism.
From: Self-adaptive amorphous CoOxCly electrocatalyst for sustainable chlorine evolution in acidic brine
a The surface phase diagram of the Cl-free catalyst model. b The surface phase diagram of the Cl-containing catalyst model. c The reaction free energy diagram of OER on the Co sites of the Cl-free and Cl-containing catalysts, respectively. d The reaction free energy diagrams of CER on the Co sites of the Cl-free and Cl-containing catalysts, respectively. Insets: corresponding computational models for each CER step. e The schematic illustration of the role of Cl- introduction on the CER reaction active sites.
