Machine learning-guided discovery of thermodynamically stable single-atom catalysts on functionalized MXenes for enhanced oxygen reduction and evolution reactions

DFT and machine learning are combined to screen transition-metal-doped MXene (Ti 3 C 2 T 2 ) catalysts for oxygen electrocatalysis. Ni–Ti 3 C 2 S 2 and Cu–Ti 3 C 2 S 2 show low ORR/OER overpotentials, highlighting the power of ML-accelerated catalyst design.