ArticleMolecules (Basel, Switzerland)2023
Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Recyclable graphene oxide nanoadsorbents for the removal of hormone-disrupting pollutants: a DFT investigation of BPA and atrazine.Journal of molecular modeling · 2026Article
- Detection of Lung Cancer Biomarkers CACS omega · 2025Article
- Exploring the Capabilities of Nanosized Graphene Oxide as a Pesticide Nanosorbent: Simulation Studies.ACS omega · 2025Article
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4 authors.
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Abstract
The adsorption of organic molecules on graphene surfaces is a crucial process in many different research areas. Nano-sized carbon allotropes, such as graphene and carbon nanotubes, have shown promise as fillers due to their exceptional properties, including their large surface area, thermal and electrical conductivity, and potential for weight reduction. Surface modification methods, such as the "pyrrole methodology", have been explored to tailor the properties of carbon allotropes. In this theoretical work, an ab initio study based on Density Functional Theory is performed to investigate the adsorption process of small volatile organic molecules (such as pyrrole derivatives) on graphene surface. The effects of substituents, and different molecular species are examined to determine the influence of the aromatic ring or the substituent of pyrrole's aromatic ring on the adsorption energy. The number of atoms and presence of π electrons significantly influence the corresponding adsorption energy. Interestingly, pyrroles and cyclopentadienes are 10 kJ mol
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