What question did this study set out to answer?

The aim is to understand how hydrogen peroxide is activated and dissociates at the interface of Ti₃C₂O₂ MXene in water.

April 8, 2026Nanoscale Advances0 citationsOpen Access

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

MGMasoud Darvish GanjiGachon University HKHyunseok KoKorea Institute of Ceramic Engineering and Technology

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

Abstract

Comprehending peroxide activation at solid-liquid interfaces is essential for energy conversion, environmental cleanup, and catalysis. In this work, we use advanced electronic analyses, ab initiomolecular dynamics (AIMD)-driven machine-learned force fields...

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