Presentation: 2025 ND EPSCoR Annual conference 

October 21, 2025, NDSU Memorial Union, Fargo, North Dakota

Stabilizing Ti₃C₂O₂ MXenes through Montmorillonite Clay Heterostructures: An Ab Initio Molecular Dynamics Study

MXenes, two-dimensional transition metal carbides with metallic conductivity and hydrophilic surfaces, show significant promise for energy storage and sensing applications. However, their practical implementation is severely hindered by oxidative degradation through interactions with intercalated water molecules. While conventional stabilization approaches involving multiple water layers mitigate degradation, they compromise essential van der Waals interactions between MXene sheets. This work presents a novel Ti₃C₂O₂ MXene-montmorillonite (MMT) clay heterostructure designed to enhance stability while preserving minimal interlayer spacing. Using ab initio molecular dynamics simulations within the density functional theory framework, we investigate the heterostructure's capacity to inhibit formation of detrimental Ti−O bonds with trapped interlayer water. The study elucidates swelling mechanisms and evaluates whether the Ti₃C₂O₂-MMT architecture can effectively prevent MXene sheet deformation, potentially yielding a more stable and cost-effective composite material for practical applications.