A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT+U study

Sun, Chenghua, Wang, Yong, Zou, Jin and Smith, Sean C. (2011) A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT+U study. Physical Chemistry Chemical Physics, 13 23: 11325-11328. doi:10.1039/c1cp20634f


Author Sun, Chenghua
Wang, Yong
Zou, Jin
Smith, Sean C.
Title A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT+U study
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2011-06-21
Sub-type Article (original research)
DOI 10.1039/c1cp20634f
Open Access Status Not Open Access
Volume 13
Issue 23
Start page 11325
End page 11328
Total pages 4
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Formatted abstract
Recently we reported the oxygen vacancy induced structural variations of the monolayer of manganese dioxide (MnO2) under the electronic irradiation. In this report, we further studied the formation mechanism of oxygen vacancies in a MnO2 monolayer under the framework of density functional theory plus Hubbard model. The effect of injected electrons on the formation of oxygen vacancies has been investigated. It is believed that oxygen is most likely leaving in the form of neutral atoms or molecules. The origination of the role of negative charges has been particularly discussed.
Keyword Manganese Oxide Nanosheets
Augmented-Wave Method
Electrochemical Properties
Electronic-Structure
1St-Principles
Crystallites
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2012 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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