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

K. M. Rajashekhar Vaibhava; Rajappan Vetrivel; Vijay Singh; Gautam Shanbhag; R. Srikanth

doi:10.1039/d5cp03872c

January 1, 2026Physical Chemistry Chemical Physics

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

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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

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Implication

Investigation showcases how van der Waals interactions affect spacing and stiffness in MXenes, suggesting design rules for flexible applications.

Abstract

We benchmark four vdW corrections across ten MXenes and demonstrate how metal chemistry and termination control spacing and stiffness. These trends yield practical design rules for flexible and energy-related MXene applications.

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Vaibhava et al. (2026) studied this question.

synapsesocial.com/papers/695d854b3483e917927a4598 https://doi.org/10.1039/d5cp03872c

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

Key Points

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Implication

Abstract

Discussion

Cite This Study

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

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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