Nanoscale MXene Interlayer and Substrate Adhesion for Lubrication: A Density Functional Theory Study.

ABSTRACT: Understanding the interlayer interaction at the nanoscale in two-dimensional (2D) transition metal carbides and nitrides (MXenes) is important to improve their exfoliation/delamination process and application in (nano)-tribology. The layer-substrate interaction is also essential in (nano)-tribology as effective solid lubricants should be resistant against peeling-off during rubbing. Previous computational studies considered MXenes' interlayer coupling with oversimplified, homogeneous terminations while neglecting the interaction with underlying substrates. In our study, Ti-based MXenes with both homogeneous and mixed terminations are modeled using density functional theory (DFT). An ad hoc modified dispersion correction scheme is used, capable of reproducing the results obtained from a hig

SUBMITTER: Marquis E 

PROVIDER: S-EPMC9425433 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature