Corresponding Author

Jian-min MA(nanoelechem@hnu.edu.cn)


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 to semi-metallic properties, leading to the improved conductivity. At the same time, the selectivity of the product has also been changed. MnO2 and Ov-MnO2 are more conducive to the productions of formic acid (HCOOH) and carbon monoxide (CO), respectively. Strikingly, this study will provide guidance in the structural design and optimization of other non-noble metal oxides catalysts for CO2RR.

Graphical Abstract


CO2 reduction reaction, δ-MnO2, oxygen defects, first principles

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