Evolution detection of phenol by pristine BN nanocone: chemical quantum study

In order to evaluate the electrical response of boron nitride nanocones (BNNCs) to phenol gas, density functional theory (DFT) calculations are employed. The sensitivity and tendency of BNNCs to adsorbing phenol molecules is high, and the adsorption energy of the most stable configuration is approxi...

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Bibliographic Details
Published in:Structural chemistry 2022-06, Vol.33 (3), p.671-677
Main Authors: Alamri, Sagr, Rajhi, Ali A., Wu, Liang
Format: Article
Language:English
Subjects:
Adsorption
Boron nitride
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Density functional theory
Density functionals
Field emission
Original Research
Phenols
Physical Chemistry
Recovery time
Sensors
Theoretical and Computational Chemistry
Work functions
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Summary:In order to evaluate the electrical response of boron nitride nanocones (BNNCs) to phenol gas, density functional theory (DFT) calculations are employed. The sensitivity and tendency of BNNCs to adsorbing phenol molecules is high, and the adsorption energy of the most stable configuration is approximately − 21.35 kcal/mol. Phenol adsorption significantly reduces the band gap. It shows that BNNCs could be used for phenol detection and may be applied to electronic sensors. Moreover, the work function of boron nitride nanocones is affected by the adsorption of phenol, which remarkably changes the field emission electron current on its surface and shows that it is an appropriate sensor that is based on work function to detect phenol. For the desorption of phenol, BNNCs also have the advantage of a short recovery time of approximately 4.43 ms.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-021-01872-1