First-principles calculation of volatile organic compound adsorption on carbon nanotubes: Furan as case of study

Torres Ana M.; Correa J. D.

doi:10.1007/s42823-020-00221-2

First-principles calculation of volatile organic compound adsorption on carbon nanotubes: Furan as case of study

Carbon Letters
Abbr : Carbon Lett.
2021, 31(5), pp.1061-1070
DOI : 10.1007/s42823-020-00221-2
Publisher : Korean Carbon Society
Research Area : Natural Science > Natural Science General > Other Natural Sciences General
Received : October 19, 2020
Accepted : December 22, 2020
Published : October 1, 2021

¹Grupo de Investigación en Biomateriales (BIOMAT), Universidad de Antioquia, Medellín, Colombia
²Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia

Accredited

ABSTRACT

Sensing of volatile organic compounds (VOCs) is a growing research topic because of the concern about their hazard for the environment and health. Furan is a VOC produced during food processing, and it has been classifed as a risk molecule for human health and a possible biomarker of prostate cancer. The use of carbon nanotubes for VOCs sensing systems design could be a good alternative. In this work, a theoretical evaluation of the interactions between furan and zigzag single-wall carbon nanotubes takes into account diferent positions and orientations of the furan molecule, within a density-functional theory frst-principles approach. The van der Waals interactions are considered using diferent exchange-correlation functionals (BH,C09, DRSLL and KBM). The results indicate that vdW-functionals do not signifcantly afect geometry; however, the binding energy and the distance between furan and nanotube are strongly dependent on the selected exchange-correlation functional. On the other hand, the efects of single and double vacancies on carbon nanotube are considered. It was found that the redistribution of charge around the single-vacancy afects the bandgap, magnetic moment, and binding energy of the complex, while furan interaction with a double-vacancy does not considerably change the electronic structure of the system. Our results suggest that to induce changes in the electronic properties of carbon nanotubes by furan, it is necessary to change the nanotube surface, for example, by means of structural defects.

KEYWORDS

Furan · Carbon nanotubes · DFT · van der Waals

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Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

First-principles calculation of volatile organic compound adsorption on carbon nanotubes: Furan as case of study

ABSTRACT

KEYWORDS

Citation status

This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (8) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (6) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

* References for papers published after 2023 are currently being built.

Carbon Letters 2023 KCI Impact Factor : 1.35 KCI-WoS Impact Factor : 6.04

First-principles calculation of volatile organic compound adsorption on carbon nanotubes: Furan as case of study

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KCI Citation Counts (2)

WoS Citation Counts (6) This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

Total Citation Counts(KCI+WOS) (8) This is the number of times that the duplicate count has been removed by comparing the citation list of WoS and KCI.

Scopus Citation Counts (6) This is the result of checking the information with the same ISSN, publication year, volume, and start page between articles in KCI and the SCOPUS journals. (as of 2024-10-01)

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This is the result of checking the information with the same ISSN, publication year, volume, and start page between the WoS and the KCI journals. (as of 2024-07-27)

* References for papers published after 2023 are currently being built.