Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3, La0.75Sr0.25MnO3, LaFeO3, and La0.75Sr0.25FeO3, show mixed ...
Non-metal doping can also induce the formation of oxygen vacancies, and the most studied element is N. Theoretical calculations show that the doping of N can induce the reduction of oxygen vacancy formation energy which promotes the generation of oxygen vacancies [69]. Ji et al. [70] prepared...
formation energy of oxygen vacancies and the migration barrier of oxidized oxide ions, therefore enabling the migration of oxygen vacancies into the bulk lattice of the cathode. This work unveils a coupled redox dynamic that needs to be taken into account when designing high-capacity layered cathode...
They rationally optimized the thermodynamic properties of perovskite oxides, including oxygen partial pressure and oxygen vacancy formation energy (Evac), with the assistance of Ellingham diagrams and density functional theory (DFT) calculations. Experimental studies validated that these perovskite-based ...
The results of first-principles calculation indicate that the oxygen vacancy formation energy of CeO _2 is the lowest among three commonly used redox catalysts. These findings indicate the relatively weak bond strength of the Ce–O bond, which induces a low oxygen vacancy formation energy for CeO...
Subsequently, the oxygen nonstoichiometric GB model were considered for both the Σ11 and Σ13 GB under the assumption that the oxygen vacancy formation energy in the GB is lower. The oxygen nonstoichiometric model was constructed by introducing one oxygen vacancy for the Σ11 and two oxygen ...
The addition of CeO2 into ThO2 significantly decreases the oxygen vacancy formation and migration energies. ThO2 containing 50% CeO2 exhibits the lowest calculated formation energy, 3.7 eV, and the lowest calculated migration energy, 0.2 eV, occurs for a CeO2 content of 75%, suggesting that ...
and enhances the charge transfer process at the interface by the highly diffusible protons. Experimental results confirm that vacancy-rich Co3O4is easily produced by a reduction method and kaolinite enhances the formation of oxygen vacancies and divalent cobalt on the nanoparticle surface. As expected...
Analyses have been performed using X-ray diffraction, energy-filtered transmission electron microscopy, scanning transmission electron microscope-energy dispersive spectroscopy line scan, and capacitance–voltage measurements. The results showed the presence of an oxygen vacancy when La3+was in its ...
oxygen vacancies can be deduced directly from the energy curves shown in Fig.2a (see “Methods” section). For instance, in the\({\mathcal{M}}\)phase the creation of an equatorialVOis ~0.1 eV more favourable than an apical vacancy, almost independently of the in-plane lattice ...