High-throughput screening of promising bifunctional catalysts for OER/ORR in disulfides

Designing efficient OER/ORR electrocatalysts is important for energy storage and conversion. In this paper, based on density functional theory (DFT), the TM@MS₂ doping system consisting of 184 transition metal (TM) atoms was studied and screened on the basis of 8 TMDs structures, in order to find the ideal OER/ORR catalyst. Stability analyses showed that some of the catalysts were thermodynamically and electrochemically stable. By using ΔG_O* values to screen catalysts, a new screening method, 11 ideal bifunctional catalysts, 8 ideal OER catalysts, and 7 ideal ORR catalysts were finally screened, with a high screening rate of 73.6 %. Among them, Rh@NbS₂ has the lowest overpotential of 0.27 V in OER reaction and Rh@ZrS₂ has the lowest overpotential of 0.21 V in ORR reaction. More importantly, it was found that Fe@NbS₂ can be used as a good bifunctional catalyst at a much lower cost than precious metal catalysts. The high cORRelation between the coordination descriptor φ and the ΔG_O* value of the catalysts also further confirms the accuracy of our use of the ΔG_O* value as a screening criterion. This screening strategy is not only efficient, but also greatly reduces the cost and provides some theoretical support for subsequent experiments.