Mechanistic Insights into Vacancy-Driven Activation and Dissociation of Hydrogen Peroxide on Ti₃C₂O₂ MXene in Water

Key Points

• The aim is to understand how hydrogen peroxide is activated and dissociates at the interface of Ti₃C₂O₂ MXene in water.
• Utilized advanced electronic analyses
• Applied ab initio molecular dynamics simulations
• Employed machine-learned force fields
• Demonstrated effective vacancy-driven activation of hydrogen peroxide
• Revealed insights into solid-liquid interface behavior
• Highlighted potential applications in energy conversion and environmental cleanup