Using Density Functional Theory (DFT) calculations we have studied the reduction properties of the (001) maghemite (y - Fe 2 O 3 ) surface, which is a promising material for catalysis applications. We have calculated the formation energies of oxygen vacancies on the surface correlating them with the oxygen atom positions. We have found that the oxygen vacancy formation energy is lower for the oxygen atoms not bonded to the tetrahedral irons in the layer below the surface. Also, the presence of an iron vacancy in the third layer below the surface lowers the oxygen vacancy formation energy. An high oxygen vacancy formation energy correlates with a change in the oxidation state of some iron atoms.

Reduction Properties of (001) Maghemite Surfaces / Righi, G.; Magri, R.. - In: PROCEEDINGS OF THE ... IEEE CONFERENCE ON NANOTECHNOLOGY. - ISSN 1944-9399. - 2018-:(2019), pp. 1-4. ((Intervento presentato al convegno 18th International Conference on Nanotechnology, NANO 2018 tenutosi a Tyndall Natl Inst, Cork, IRELAND nel JUL 23-26, 2018 [10.1109/NANO.2018.8626278].

Reduction Properties of (001) Maghemite Surfaces

Righi, G.;Magri, R.
2019

Abstract

Using Density Functional Theory (DFT) calculations we have studied the reduction properties of the (001) maghemite (y - Fe 2 O 3 ) surface, which is a promising material for catalysis applications. We have calculated the formation energies of oxygen vacancies on the surface correlating them with the oxygen atom positions. We have found that the oxygen vacancy formation energy is lower for the oxygen atoms not bonded to the tetrahedral irons in the layer below the surface. Also, the presence of an iron vacancy in the third layer below the surface lowers the oxygen vacancy formation energy. An high oxygen vacancy formation energy correlates with a change in the oxidation state of some iron atoms.
18th International Conference on Nanotechnology, NANO 2018
Tyndall Natl Inst, Cork, IRELAND
JUL 23-26, 2018
2018-
1
4
Righi, G.; Magri, R.
Reduction Properties of (001) Maghemite Surfaces / Righi, G.; Magri, R.. - In: PROCEEDINGS OF THE ... IEEE CONFERENCE ON NANOTECHNOLOGY. - ISSN 1944-9399. - 2018-:(2019), pp. 1-4. ((Intervento presentato al convegno 18th International Conference on Nanotechnology, NANO 2018 tenutosi a Tyndall Natl Inst, Cork, IRELAND nel JUL 23-26, 2018 [10.1109/NANO.2018.8626278].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1172638
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