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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Stabilizing Titanium Carbide MXenes in Water with Montmorillonite Heterostructures: Ab Initio Molecular Dynamics Study

Author(s)

Ashan Sudantha Fernando, Deniz Cakir

On-Site Speaker (Planned)

Ashan Sudantha Fernando

Abstract Scope

Titanium Carbide MXenes are highly promising for advanced technologies, but rapid water-driven oxidation limits their aqueous stability. Using ab initio molecular dynamics, we mapped the degradation pathway, which initiates via water chemisorption on basal Ti sites, and evaluated stabilization using clay heterostructures. The degradation outcome depends on interfacial electrostatics and ion–water structuring. Al-only clay suppresses water adsorption by keeping interfacial Ti in a reduced, less reactive charge state (+1.30 to +1.31 e). Conversely, Mg-substituted clay induces a charge deficit that oxidizes Ti (+1.78 to +1.94 e), tripling the degradation rate. Crucially, adding Na+ counterions to the Mg-clay completely halts degradation because persistent Na+ hydration shells physically sequester water away from the reactive Ti sites. These findings establish a mechanistic framework to engineer water-stable MXenes by precisely tailoring clay composition and leveraging ion-hydration architectures.

Proceedings Inclusion?

Planned:

Keywords

Titanium, Modeling and Simulation, Computational Materials Science & Engineering

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