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Can I read Lattice oxygen diffusion in YFeO3-δ perovskite: DFT study on EtoBox?
Lattice oxygen diffusion in YFeO3-δ perovskite: DFT study by A.A. Gnidenko; P.G. Chigrin is a Materials Science article available to read on EtoBox.
What is Lattice oxygen diffusion in YFeO3-δ perovskite: DFT study about?
The motion of oxygen in YFeO 3 through oxygen vacancies both in the bulk and on its surface was studied using the electron density functional theory and the pseudopotential method. The movement of oxygen through vacancies of two types (O1 and O2) made it possible to recognize two paths with nigh barrier values of 1.0 and 1.1 eV. For the (100) surface, we demonstrate the barrier-free formation of an oxygen surface complex upon the surface oxygen vacancy interaction with an oxygen molecule. The transfer of oxygen from the (100) surface to near-surface oxygen vacancies was considered since this process can be a limiting stage at the oxygen complex formation on the YFeO 3 surface. The two most probable paths are determined, with a barrier value of about 1 eV, associated with the movement of an oxygen atom into the crystal through oxygen vacancies, from the surface position of the O2 type.
Who reads Lattice oxygen diffusion in YFeO3-δ perovskite: DFT study?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- A.A. Gnidenko; P.G. Chigrin
- Publisher
- Elsevier BV
- Published
- 2022
- Language
- EN
- Field
- Materials Science (Physical Sciences)