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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

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Author(s):
Marana, Naiara L. ; Casassa, Silvia M. ; Sambrano, Julio R.
Total Authors: 3
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 121, n. 14, p. 8109-8119, APR 13 2017.
Web of Science Citations: 4
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. (AU)

FAPESP's process: 13/19713-7 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes
Grantee:Naiara Letícia Marana
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/07954-8 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes
Grantee:Naiara Letícia Marana
Support type: Scholarships abroad - Research Internship - Doctorate
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants