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Single-Layer Oxygen Deficiency Δ-Mno2 For Electrochemical Co2 Reduction, Yue-Feng Zhang, Jian-Jun Liu, Zeng-Xi Wei, Xin-Xin Tian, Jian-Min Ma

Journal of Electrochemistry

Manganese dioxide (MnO₂) has been widely used in catalysis. In addition, since the defect engineering can change the electronic properties of the catalyst, here we have systematically studied electrocatalytic carbon dioxide reduction reaction (CO₂RR) on δ-MnO₂ with and without oxygen deficiency, denoted as Ov-MnO₂ and MnO₂, respectively. We calculate the electronic properties and the intermediate of free energy for MnO₂ and Ov-MnO₂ with the help of spin-polarized density functional theory. By analyzing this result, we can find that the introduction of defects change the δ-MnO₂ from semiconducting properties …