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Adsorption of Water on Pristine Graphene: A van der Waals Density Functional Study with the vdW-C09 Approach

Aline Oliveira Santos, Bruno H. S. Mendonça, Elizane E. de Moraes

TL;DR

This work addresses how a single water molecule interacts with pristine graphene, establishing a quantitative baseline for adsorption at functionalized or defected surfaces relevant to filtration, catalysis, and nanofluidics. It uses density functional theory with the vdW-C09 functional to accurately account for long-range dispersion forces. By systematically sampling three adsorption sites (center of the hexagonal ring, C–C bond, and top) and three orientations (Down, H-bond, Up), it finds a weak, physisorption-type interaction with the most stable Down orientation above the ring center at a distance of $3.27 Å$. The results confirm graphene’s hydrophobic, non-reactive surface and provide a consistent reference dataset for assessing how defects, dopants, or functional groups could enhance water adsorption for practical applications.

Abstract

Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for assessing how structural defects, dopants, or surface functionalization may enhance water adsorption, providing insights for the rational design of graphene-based materials in water purification, sensing, and nanofluidic applications. In this work, we employed density functional theory (DFT) with the vdW-C09 functional to investigate the adsorption of a single water molecule on pristine graphene, accurately accounting for long-range dispersion forces. Three high-symmetry adsorption sites-the center of the hexagonal ring, the C-C bond, and the top site-were explored in combination with three molecular orientations: Down, H-bond, and Up configurations. The calculated adsorption energies range from -93 to -145 meV (milli-electron volts), indicating that the interaction is dominated by weak van der Waals forces characteristic of physisorption. The most stable configuration corresponds to the Down orientation above the center of the hexagonal ring, with an adsorption energy of -145 meV and an equilibrium distance of 3.27 A (angstrom), defined as the vertical separation between the oxygen atom of the water molecule and the graphene plane. These results are in close agreement with previous theoretical studies and confirm the non-reactive and hydrophobic nature of pristine graphene.

Adsorption of Water on Pristine Graphene: A van der Waals Density Functional Study with the vdW-C09 Approach

TL;DR

This work addresses how a single water molecule interacts with pristine graphene, establishing a quantitative baseline for adsorption at functionalized or defected surfaces relevant to filtration, catalysis, and nanofluidics. It uses density functional theory with the vdW-C09 functional to accurately account for long-range dispersion forces. By systematically sampling three adsorption sites (center of the hexagonal ring, C–C bond, and top) and three orientations (Down, H-bond, Up), it finds a weak, physisorption-type interaction with the most stable Down orientation above the ring center at a distance of . The results confirm graphene’s hydrophobic, non-reactive surface and provide a consistent reference dataset for assessing how defects, dopants, or functional groups could enhance water adsorption for practical applications.

Abstract

Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for assessing how structural defects, dopants, or surface functionalization may enhance water adsorption, providing insights for the rational design of graphene-based materials in water purification, sensing, and nanofluidic applications. In this work, we employed density functional theory (DFT) with the vdW-C09 functional to investigate the adsorption of a single water molecule on pristine graphene, accurately accounting for long-range dispersion forces. Three high-symmetry adsorption sites-the center of the hexagonal ring, the C-C bond, and the top site-were explored in combination with three molecular orientations: Down, H-bond, and Up configurations. The calculated adsorption energies range from -93 to -145 meV (milli-electron volts), indicating that the interaction is dominated by weak van der Waals forces characteristic of physisorption. The most stable configuration corresponds to the Down orientation above the center of the hexagonal ring, with an adsorption energy of -145 meV and an equilibrium distance of 3.27 A (angstrom), defined as the vertical separation between the oxygen atom of the water molecule and the graphene plane. These results are in close agreement with previous theoretical studies and confirm the non-reactive and hydrophobic nature of pristine graphene.
Paper Structure (5 sections, 1 equation, 1 figure, 1 table)

This paper contains 5 sections, 1 equation, 1 figure, 1 table.

Table of Contents

  1. Introduction
  2. Computational details
  3. Results and discussion
  4. Conclusions
  5. Acknowledgements

Figures (1)

  • Figure 1: Optimized geometries of a single water molecule adsorbed on pristine graphene obtained from DFT calculations using the VDW-C09 functional. Three adsorption sites were considered: (a) center of the hexagonal ring, (b) C–C bond, and (c) top of a carbon atom. Oxygen atoms are shown in red, hydrogen in white, and carbon in blue.