Tuning Na-Ion Diffusion in MXene/Graphene Oxide Heterostructures: An Ab Initio Molecular Dynamics Study.

The development of heterostructured anode materials provides an effective approach for enhancing the electrochemical performance of sodium-ion batteries (SIBs). In this work, ab initio molecular dynamics simulations and first-principles calculations are employed to investigate the Na-ion intercalation and diffusion in MXene/graphene oxide heterostructures. The influence of graphene oxidation on interlayer spacing, Na-ion diffusion kinetics, and transport mechanisms is examined at an atomic scale.

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 TiCO. 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.