DFT investigation of SiO2 nanotube for adsorption of methyl- and propyl-paraben
Rattachement africain : id, ir. Niveau de preuve : code pays fourni par la source.
Le résumé fourni par la source
A huge number of parabens, esters of p-hydroxybenzoic acid, are used in cosmetic and personal care products as preservative substances. Due to their detrimental effects on ecosystem and human health, taking precautionary measures to remove these compounds is an important task regarding the environmental issues. In this study, a silica (SiO2) nanotube has been selected as a novel sensor to adsorb the most common parabens which are methyl paraben and propyl paraben molecules. To this aim, density functional theory (DFT) calculations were used to evaluate the properties for investigated compounds. The calculated adsorption energies of the most stable configurations for methyl parban@SiO2 and propyl paraben@SiO2 complexes were found to be –0.238 and –0.242 eV, respectively. The electronic properties of nanotubes experienced dramatic changes in case of interactions with parabens, which led to declining the HOMO/LUMO energy gap of the nanotube to its original value. Such adsorption could also enhance the electrical conductivity of the nanotubes meaning that the utilized SiO2 nanotube could detect the existence of methyl and propyl parabens molecules in the environment. As a concluding remark, the investigated SiO2 nanotube could work as a possible sensor for hazardous paraben with the importance of environmental issues.
Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.
Le contrôle bibliographique ouvert
DOI retrouvé dans Crossref DOI retrouvé ; titre concordant.
- Titre Crossref
- DFT investigation of SiO2 nanotube for adsorption of methyl- and propyl-paraben
- Date Crossref
- 05/10/2021
- Éditeur
- SAGE Publications
- Type
- journal-article
Ce recoupement confirme des métadonnées liées au DOI. Il ne confirme ni la méthode ni les conclusions de l’étude, et il ne compte pas comme une seconde source scientifique indépendante.
Où se fait cette recherche
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Muhammadiyah University of Surakarta pays non établi dans la noticeUniversité ou école supérieure
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Institute for Color Science and Technology Department of Printing Science and Technology pays non établi dans la noticeStructure de recherche
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Islamic Azad University Department of Chemical Engineering pays non établi dans la noticeUniversité ou école supérieure
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Islamic Azad University Central Tehran Branch pays non établi dans la noticeUniversité ou école supérieure
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Faculty of Engineering Department of Chemical Engineering pays non établi dans la noticeUniversité ou école supérieure
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Faculty of Science Department of Chemistry pays non établi dans la noticeUniversité ou école supérieure
Muhammadiyah University of Surakarta, Department of Printing Science and Technology — Institute for Color Science and Technology et Department of Chemical Engineering — Islamic Azad University, avec 3 autres affiliations.
Une affiliation ne permet pas de déduire la nationalité d’un auteur.