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First principles calculations of oxygen reduction reaction at fuel cell cathodes
(Elsevier B.V., 2020)
The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials ...
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes
(Royal Society of Chemistry, 2018)
The results of first principles calculations of oxygen vacancy and oxygen adsorbate concentrations are analyzed and compared for the polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 fuel cell cathode materials. ...
On the Way to Optoionics
(Wiley Blackwell, 2020)
Based on the recent finding of significant ion conduction enhancement in iodide perovskites upon illumination, the potential of an emerging field ‘opto-ionics’ – that we define in parallelism to ‘opto-electronics’ – is ...
Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δPerovskites Studied by Density Functional Theory
(American Chemical Society, 2020)
Protonic-electronic mixed-conducting perovskites are relevant as cathode materials for protonic ceramic fuel cells (PCFCs). In the present study, the relation between the electronic structure and the thermodynamics of ...
Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
(Elsevier B.V., 2018)
Tb-doped CeO2 (ceria) is a promising mixed conductor for oxygen permeation membranes and reversible oxygen sorbents. To predict solubility of Tb ions in ceria for a wide range of concentrations, density functional theory ...
Use of site symmetry in supercell models of defective crystals: Polarons in CeO2
(Royal Society of Chemistry, 2017)
In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...
Thermodynamic stability of stoichiometric BiFeO3 : hybrid DFT study
(Royal Society of Chemistry, 2017)
BiFeO3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi1-xSrxFeO3-δ and Bi1-xSrxFe1-yCoyO3-δ solid solutions in intermediate temperature cathodes of oxide ...
First-principles calculations of iodine-related point defects in CsPbI3
(Royal Society of Chemistry, 2019)
We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the ...
Anomalous Kinetics of Diffusion-Controlled Defect Annealing in Irradiated Ionic Solids
(American Chemical Society, 2018)
The annealing kinetics of the primary electronic F-type color centers (oxygen vacancies with trapped one or two electrons) is analyzed for three ionic materials (Al2O3, MgO, and MgF2) exposed to intensive irradiation by ...
Analysis of self-trapped hole mobility in alkali halides and metal halides
(Elsevier B.V., 2017)
The small radius hole polarons (self-trapped holes (STH) known also as the Vk centers) are very common color centers observed in numerous alkali halides and alkaline-earth halides. Their mobility controls the rate of ...