Fig. 6: DFT calculations of the PEC cyclohexane chlorination and proposed mechanism. | Nature Communications

Fig. 6: DFT calculations of the PEC cyclohexane chlorination and proposed mechanism.

From: Photoelectrocatalytic C–H halogenation over an oxygen vacancy-rich TiO2 photoanode

Fig. 6: DFT calculations of the PEC cyclohexane chlorination and proposed mechanism.The alternative text for this image may have been generated using AI.

a Gibbs free energy diagram for the adsorption of Cl–, generation of Cl* and Cl2*, and their further desorption to Cl· and Cl2 on TiO2-Ov, together with the chlorination of cyclohexane by Cl· and Cl2. The Gibbs free energies (ΔG) of reactant, intermediates, and product are labeled with blue numbers in brackets with the unit of eV. The ΔG of the potential determining step, desorption of Cl*, is labeled in red number with the unit of eV. The top views for the reaction intermediates, * (the reaction site of oxygen vacancy is highlighted with green circle), Cl–*, Cl*, and Cl2*, are also displayed with the color of each element labeled. b Proposed mechanism of PEC chlorination of cyclohexane over TiO2-Ov-400 photoanode.

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