PreprintJournal of Materials Chemistry A2025
Machine learning-guided discovery of thermodynamically stable single-atom catalysts on functionalized MXenes for enhanced oxygen reduction and evolution reactions
Hengquan Guo, Seung Geol Lee
Combines DFT and machine learning to screen transition-metal-doped MXenes, identifying Ni-Ti3C2S2 and Cu-Ti3C2S2 as promising low-overpotential ORR/OER catalysts.
7Jan 1, 2025