| 초록 |
Hydrogen has emerged as a promising candidate for next generation sustainable energy sources. However, sluggish kinetics and high cost of raw materials of oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysts are key bottlenecks for commercialization. Therefore, the development of earth-abundant and efficient ORR and OER catalysts is urgently needed.Herein, we systematically investigate 12 pyrite TMDs (MX2, M = Mn, Fe, Co, Ni; X = S, Se, Te) using density functional theory (DFT) calculations to explore their catalytic activity trends toward ORR and OER. We initially constructed surface Pourbaix diagrams to determine that a surface oxidation is favorable under ORR and OER conditions for all TMDs. We then calculated binding free energies of reaction intermediates and found scaling relations between their binding energies. We discovered FeS2, NiTe2, and CoSe2 to be ORR active, while CoTe2 and CoSe2 to be OER active. Finally, we built a multi-variant linear regression model to predict catalytic activities using only atomic and bulk properties. |
