Investigation of van der Waals interactions in two-dimensional MXenes via first-principles simulations

Key Points

• To explore how van der Waals interactions influence the properties of MXenes.
• Benchmark four van der Waals corrections across ten MXenes
• Conduct first-principles simulations
• Analyze the impact of metal chemistry and termination on MXenes properties
• Demonstrated control of spacing and stiffness through chemical composition
• Identified practical design rules for MXene applications
• Highlighted the trends in van der Waals interactions