A computational evaluation of MoS2-based materials for the electrocatalytic oxygen reduction reaction

Abstract

Pt and Pt alloys are still the mainstream electrocatalysts in the oxygen reduction reaction (ORR). However, the high cost of Pt prevents its large-scale use in ORR. Reducing the dosage of Pt is the key to cut cost and increase the extent of its application range. The two-dimensional MoS₂ is a promising candidate and can be modified by doping methods to achieve ORR catalytic activity comparable to that of Pt. It can also be set as a cocatalyst for Pt so as to reduce the dosage of Pt. But questions on the more feasible option is the current research topic being explored. To understand the importance of MoS₂ in ORR applications, first-principle calculations were carried out. Compared with pure Pt and pristine MoS₂, the ORR properties of doped MoS₂ and Pt-deposited MoS₂ were analyzed. Finally, we found that MoS₂ performs better as a cocatalyst for Pt since it greatly reduced the Pt dosage and obtained an appropriate performance. Thus, this study can provide a reference for future studies on MoS₂ in ORR applications.