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Adsorption of NH3with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

Articolo
Data di Pubblicazione:
2017
Abstract:
NH3 adsorption with different coverages on single-walled armchair and zigzag ZnO nanotubes (ZnONT) has been studied via periodic computational simulations at the all-electron B3LYP level. In order to fully characterize the molecules-surface interaction, infrared (IR) spectra were calculated for the first time. A rigorous analysis of the electron density in the bonding region, according to the quantum theory of atoms in molecules, was performed. NH3 molecules physisorb without dissociation via a self-catalyzed process. Although the nanotubes undergo sensitive lattice deformations with low coverages, its fundamental electronic properties were not modified. Owing to these analyses, the ZnONTs can be applicable as NH3 gas sensor.
Tipologia CRIS:
03A-Articolo su Rivista
Keywords:
Electronic, Optical and Magnetic Materials; Energy (all); Physical and Theoretical Chemistry; Surfaces, Coatings and Films
Elenco autori:
Marana, Naiara L.; Casassa, Silvia M.; Sambrano, Julio R.
Autori di Ateneo:
CASASSA Silvia Maria
MARANA Naiara Leticia
Link alla scheda completa:
https://iris.unito.it/handle/2318/1659477
Link al Full Text:
https://iris.unito.it/retrieve/handle/2318/1659477/849995/Sambrano%20et%20al%20-%20Manuscript.pdf
Pubblicato in:
JOURNAL OF PHYSICAL CHEMISTRY. C
Journal
  • Dati Generali
  • Aree Di Ricerca

Dati Generali

URL

http://pubs.acs.org/journal/jpccck

Aree Di Ricerca

Settori (7)


PE3_4 - Electronic properties of materials, surfaces, interfaces, nanostructures - (2024)

PE4_13 - Theoretical and computational chemistry - (2024)

PE4_4 - Surface science and nanostructures - (2024)

INFORMATICA, AUTOMAZIONE e INTELLIGENZA ARTIFICIALE - Informatica per la Chimica

PIANETA TERRA, AMBIENTE, CLIMA, ENERGIA e SOSTENIBILITA' - Energia e Fonti Energetiche

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Chimica Organica e Industriale

SCIENZE MATEMATICHE, CHIMICHE, FISICHE - Materiali Avanzati
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