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

Two-dimensional materials have revolutionized materials science through their atomic-scale thickness and unique properties. Among these, MXenes (M_n+1X_nT_x)—transition metal carbides, nitrides, and carbonitrides—have gained attention for their metallic conductivity, large surface area, and hydrophilic surfaces terminated with functional groups (O, F, OH). These characteristics make MXenes ideal for energy storage, sensing, and water purification applications. However, their aqueous interactions lead to severe oxidative degradation, particularly through water-mediated surface redox processes. This study explores the feasibility of a novel Ti₃C₂O₂-montmorillonite (MMT) clay heterostructure to address this challenge. Montmorillonite, a naturally occurring 2:1 phyllosilicate with tetrahedral-octahedral-tetrahedral (T-O-T) layered structure, is found to provide increased mechanical, structural, and thermal stability to MXenes, when combined. By integrating Ti₃C₂O₂ and MMT clay, we hypothesize that the resulting heterostructure can prevent detrimental Ti−O bond formation with interlayer water while maintaining minimal interlayer spacing and preserving van der Waals interactions. Using ab initio molecular dynamics simulations within the density functional theory framework, we investigate both materials and evaluate optimal Ti₃C₂O₂-MMT heterostructure configurations for inhibiting MXene sheet deformation by water attacks. This approach offers a cost-effective alternative to pure MXene systems, potentially enabling more stable composite materials for energy storage and biomedical applications while integrating the complementary properties of both components.