What question did this study set out to answer?

The research aims to explore how the ligand effect influences the stability of single metal atoms on Mo-based MXenes.

February 9, 2026Physical Chemistry Chemical Physics4 citations

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

KWKai-Yin WuJiangsu University of Science and Technology ZFZiyang FengJiangsu University of Science and Technology ZLZhi LiJiangsu University of Science and Technology

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

Abstract

MXenes, a novel class of two-dimensional transition metal carbides, nitrides or carbonitrides, have emerged as promising supports for single-atom catalysts due to their tunable structural and electronic properties. Using density...

Demander à l'IA

Bookmark

View Full Paper