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

Physical Chemistry Chemical Physics 2026

View at publisher
Authors: K. M. Rajashekhar Vaibhava, Rajappan Vetrivel, Vijay Singh, Ganapati V. Shanbhag, R. Srikanth
DOI: 10.1039/d5cp03872c
Cited by: 3
References: 66

Abstract

XRD and nanoindentation), but D2 overbinds and vdW-DF2 underbinds. No correction is superior in all cases; method choice must be guided by the properties and chemistry of interest. This reproducible dataset establishes the structure-property tendencies between metals, terminations, and vdW schemes, providing design rules for the engineering of MXenes in flexible electronics, energy storage, and catalysis.

Fields of Study & Subjects

MXene and MAX Phase Materials 2D Materials and Applications Graphene research and applications

Publication details

Journal / source
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Volume
28
Issue
3
Pages
2090–2102
Publication date
1 January 2026
Language
EN