Formation of atomic fluorine anions in 12CaO⋅7Al2O3
File(s)
Published version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Type
Journal Article
Abstract
The storage of atomic fluorine anions (F−
) is an important issue in the development of emission materials that have numerous technological applications including catalysis. Using density functional theory simulations, we examine the formation of F−
ions from gaseous F2 in
the nanoporous complex oxide 12CaO⋅7Al2O3 (C12A7). Both stoichiometric and electride forms of C12A7 strongly encapsulate fluorine
atoms, and the formation of F−
ions is confirmed from the charge analysis. There is a significant enhancement in the encapsulation in the
electride form of C12A7 due to the presence of electrons in its nanocages. Successive encapsulation of multiple F atoms is also energetically
favorable in both forms of C12A7. The formation of molecular fluorine (F2) in the nanocages of both forms is unfavorable due to the strong
electronegativity of fluorine.
) is an important issue in the development of emission materials that have numerous technological applications including catalysis. Using density functional theory simulations, we examine the formation of F−
ions from gaseous F2 in
the nanoporous complex oxide 12CaO⋅7Al2O3 (C12A7). Both stoichiometric and electride forms of C12A7 strongly encapsulate fluorine
atoms, and the formation of F−
ions is confirmed from the charge analysis. There is a significant enhancement in the encapsulation in the
electride form of C12A7 due to the presence of electrons in its nanocages. Successive encapsulation of multiple F atoms is also energetically
favorable in both forms of C12A7. The formation of molecular fluorine (F2) in the nanocages of both forms is unfavorable due to the strong
electronegativity of fluorine.
Date Issued
2021-01-01
Date Acceptance
2020-12-17
Citation
AIP Advances, 2021, 11 (1)
ISSN
2158-3226
Publisher
American Institute of Physics
Journal / Book Title
AIP Advances
Volume
11
Issue
1
Copyright Statement
© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0037410
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0037410
License URL
Identifier
https://aip.scitation.org/doi/full/10.1063/5.0037410
Subjects
0205 Optical Physics
0206 Quantum Physics
0906 Electrical and Electronic Engineering
Publication Status
Published
Article Number
ARTN 015146
Date Publish Online
2021-01-29