DFT insight into the stability of single metal atoms on Mo-based o-MXenes driven by the ligand effect

Key Points

• The research aims to explore how the ligand effect influences the stability of single metal atoms on Mo-based MXenes.
• Utilized density functional theory (DFT) for simulations
• Analyzed structural and electronic properties of MXenes
• Investigated the interaction between single metal atoms and MXenes
• Identified key factors affecting metal atom stability on MXenes
• Demonstrated that ligand effects significantly enhance stability
• Provided insights into the potential for improved catalytic performance