DFT insights into the stability of single-metal-atoms on Mo-based o -MXenes driven by the ligand effect
Abstract
) of the PGM-MXene system contributing to the observed trends in adsorption energies. This study provides a new atomic-level understanding of the rational design principle for stabilizing atomically dispersed SACs on MXenes and provides guidelines for the experimental synthesis.
Fields of Study & Subjects
MXene and MAX Phase Materials
2D Materials and Applications
Catalysis and Hydrodesulfurization Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 10
- Pages
- 6501–6510
- Publication date
- 1 January 2026
- Language
- EN