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2018 | 133 | 5 | 1178-1185
Article title

Effects of Vacancy-Defected, Dopant and the Adsorption of Water upon Mn_{2}O_{3} and Mn_{3}O_{4} (001) Surfaces: A First-Principles Study

Authors
Content
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Languages of publication
EN
Abstracts
EN
In this study, a first-principles study using the spin-polarized density functional theory approach within corrected functional was carried out to investigate the electronic features of manganese oxide surfaces under three situations of (a) cation vacancy, (b) intercalation of multi- and univalent ions, and (c) adsorption of a water molecule upon the surface as catalytic performance. The possibility of obtaining the significant absolute magnetic momentum phases from native defects in orthorhombic structures of Mn_{2}O_{3} and Mn_{3}O_{4} (001) surface is explored, whereas Mn vacancy provides a transition from the insulating phase into a metal-like nature and modifies the electronic transport. Moreover, bandgap engineering via impurity intercalation has been explored. Ca^{+2} and Al^{+3} intercalations have manifested substantial attributes and explain the experimental results as efficient conducting system and catalytic activity. Furthermore, the adsorption of one water molecule and the most stable configuration, adsorption energies and electronic properties were thoroughly discussed. Accordingly, it was explored that H_{2}O: Mn_{2}O_{3} and Mn_{3}O_{4} exhibit suitable parameters as efficient catalytic synthesis.
Publisher

Year
Volume
133
Issue
5
Pages
1178-1185
Physical description
Dates
published
2018-05
received
2017-05-14
(unknown)
2017-11-08
Contributors
author
  • Department of Physics, Mashhad Branch, Islamic Azad University, Mashhad 9187147578, Iran
References
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv133n5p12
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