ArticleJournal of molecular modeling2026
Adsorption of water on pristine graphene: a van der Waals density functional study with the vdW-C09 approach.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
2 citing papers in PubMed.
- From clay pots to graphene membranes: the evolutionary journey of water purification media.RSC advances · 2026Review
- Dipole Alignment and Layered Flow Structure in Pressure-Driven Water Transport through MoSThe journal of physical chemistry. B · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextUnderstanding 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.
methodsIn 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, 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 Å 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.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.