Jump to main content
Jump to site search


Evolution in Graphitic Surface Wettability with First-Principles Quantum Simulations: The Counterintuitive Role of Water

Abstract

Graphite surface wettability has gained a lot of interest in nanotechnology and fundamental studies alike, but what kinds of adsorption dominate its time resolved surface property variations in ambient is still elusive. Prediction of intrinsic graphite surface wettability from first-principles simulations offers an opportunity in clarifying the overall evolution. In this letter, by combining experimental temporal Fourier transform infrared spectroscopy, atomic force microscopy AFM, and static contact angle measurements, with density functional theory (DFT) predicted contact angles and DFT AFM force simulations, we provide conclusive evidence that demonstrate the role that water adsorption plays in the evolution of aged graphite surface properties in ambient air. Moreover, this study has the merit of linking DFT predicted adhesive energy at solid/liquid interface and cohesive energy at liquid/liquid interface with DFT AFM predicted force of adhesion through the Young-Dupre equation. This establishes the basis of quantum surface wettability theory by combining two independent atomic-level quantum physics simulation methodologies.

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Jun 2018, accepted on 07 Aug 2018 and first published on 08 Aug 2018


Article type: Paper
DOI: 10.1039/C8CP03633K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    Evolution in Graphitic Surface Wettability with First-Principles Quantum Simulations: The Counterintuitive Role of Water

    J. Lu, C. Lai, I. Almansouri and M. Chiesa, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03633K

Search articles by author

Spotlight

Advertisements