ArticleJournal of molecular modeling2014
Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study.
Article in Journal of molecular modeling, 2014. 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
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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.
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Who cites it
2 citing papers in PubMed.
- Molecular Modelling of Polychlorinated Dibenzo-p-Dioxins Non-Covalent Interactions with β and γ-Cyclodextrins.International journal of molecular sciences · 2023Article
- Application of Various Molecular Modelling Methods in the Study of Estrogens and Xenoestrogens.International journal of molecular sciences · 2020Review
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
As one of the most hazardous substances in the world, dioxins have received continuous interest in chemistry, materials, and environmental sciences. The rapid detection and capture of carcinogenic 2,3,7,8-tetrochlorodibenzo-p-dioxin (TCDD) are particularly challenging in the fields of materials and environmental sciences. In this study, density functional theory (DFT) method was applied to systematically investigate the interactions between TCDD and different types of graphene samples. The results reveal that the initial configuration of TCDD affects the interactions to a certain extent. As TCDD molecule is parallel to the graphene sheets, the interactions are the largest for all three types of graphene samples (intrinsic, defected and doped). In addition, the "TCDD" capture ability of graphene can be greatly improved by Ti doping. Our study facilitates the rational design of efficient sensors for a variety of applications in environmental science and engineering.
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Registered trials
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