Adsorption of carbon dioxide and ammonia in transition metal–doped boron nitride nanotubes

Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO 2 and NH 3 . Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of...

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Bibliographic Details
Published in:Journal of molecular modeling 2019-12, Vol.25 (12), p.1-7, Article 359
Main Authors: Lima, Kleuton Antunes Lopes, Cunha, Wiliam Ferreira da, Monteiro, Fábio Ferreira, Enders, Bernhard Georg, Jr, Marcelo Lopes Pereira, Jr, Luiz Antonio Ribeiro
Format: Article
Language:English
Subjects:
Adsorption
Ammonia
Boron nitride
Carbon dioxide
Characterization and Evaluation of Materials
Charge transfer
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density functional theory
Molecular Medicine
Molecular orbitals
Nanotubes
Nickel
Original Paper
Palladium
Platinum
Theoretical and Computational Chemistry
Transition metals
VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol
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Summary:Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO 2 and NH 3 . Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of states, are used to study the adsorption mechanism of the gas species on the surface of the nanotube. Our results suggest a considerable rise in the adsorption potential of BNNTs when the doping scheme is employed, as compared with adsorption in pristine nanotubes. Ni-doped nanotubes are observed to be the best candidates for adsorption of both carbon dioxide and ammonia. Graphical Abstract Molecular orbitals distribution for CO 2 adsorption on a Boron Nitride Nanotube
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-019-4235-9