相关论文: Spontaneous Oxygen Vacancy Ionization Enhances Wat…
Perovskite oxynitride photocatalysts were reported by experiment to evolve small amounts of N$_2$ due to the self-oxidation of nitrogen ions by photo-generated holes. The N$_2$ evolution rate was observed to decrease with increasing…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that…
Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically,…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for…
Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic inter-diffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces.…
Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies,…
Developing cost-effective and high-performance electrodes is critical for advancing hydrogen (H$_2$) production through electrochemical water splitting. In this study, we present a novel electrode design by depositing a $\beta$-MnO$_2$…
Controlling the insulator-metal transition (IMT) in correlated oxide system through oxygen vacancy ordering opens up a new paradigm for exploring exotic structural transformation and physical functionality. Oxygen vacancy serves as a…
Contrary to traditional approaches, high entropy oxides (HEOs) strategically employ cationic disorder to engineer tunable functionalities. This disorder, stemming from multiple elements at the same crystallographic site, disrupts local…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge from oxygen vacancies (VOs) or dopants, for example. With…
Combination of electric fields and Joule self-heating is used to change the oxygen stoichiometry and promote oxygen vacancy drift in a free-standing $\mathrm{(La,Sr)MnO_3}$ thin film microbridge placed in controlled atmosphere. By…