Pillaring Behavior of Organic Molecules on MXene: Insights from Molecular Dynamics Simulations

Pillaring MXene with organic molecules is an effective approach to expand the interlayer spacing and increase the accessible surface area for enhanced performance in energy storage applications. Herein, molecular dynamics simulations are employed to explore the pillaring effect of six organic molecules on Ti₃C₂O₂. The interlayer spacing and structural characteristics of MXene after the insertion of different organic molecules are examined, and the influence of the type and quantity of organic molecules on the pillared MXene structure is systematically investigated. The results demonstrate that the inserted molecules are influenced by interactions between MXene layers, resulting in a thinner morphology. Effective pillar support on MXene is achieved only when a specific quantity of organic molecules is inserted between the layers. Furthermore, different organic molecules occupy distinct surface areas on MXene when acting as pillars. Pillaring molecules with a Pi-conjugated ring structure require a larger surface area on MXene, whereas those with a branched structure occupy a smaller surface area. Additionally, organic molecules containing oxygen functional groups tend to aggregate due to hydrogen bonding, impeding their diffusion within MXene sheets. Considering the interlayer expansion of MXene, surface area occupation, and diffusion characteristics, the isopropylamine demonstrates the most favorable pillaring effect on MXene. These findings provide valuable insights into the design and application of pillared MXenes in energy storage and other applications. Further studies on the properties and applications of the optimized pillared MXene structures will be conducted in the future.