Related papers: Orienting oxygen vacancies for fast catalytic reac…
Oxygen vacancies play a crucial role in the control of the electronic, magnetic, ionic, and transport properties of functional oxide perovskites. Rare earth nickelates (RENiO$_{3-x}$) have emerged over the years as a rich platform to study…
With the rapid development of economy, the consumption of fossil fuels, and the increasing environment pollution, there is in urgent need of seeking clean and renewable energy sources, as well as highly efficient and low-cost energy storage…
Understanding the role of defects in oxide heterostructures is crucial for future materials control and functionalization. We hence study the impact of oxygen vacancies (OVs) at variable concentrations on orbital- and spin exchange in the…
We report on the magnetic, resistive, and structural studies of perovskite La$_{1/3}$Sr$_{2/3}$CoO$_{3-\delta}$. By using the relation of synthesis temperature and oxygen partial pressure to oxygen stoichiometry obtained from…
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…
Metal-insulator transitions (MIT),an intriguing correlated phenomenon induced by the subtle competition of the electrons' repulsive Coulomb interaction and kinetic energy, is of great potential use for electronic applications due to the…
Oxyhydroxide minerals like FeOOH have been a research focus in geology for studying the Earth interior, and also in chemistry for studying oxygen electrocatalysis activity. In this paper we provide first-principles evidence of a new class…
We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g.,…
Vanadium oxides are strongly correlated materials which display metal-insulator transitions as well as various structural and magnetic properties that depend heavily on oxygen stoichiometry. Therefore, it is crucial to precisely control…
Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the…
Two-dimensional superconductors offer an excellent platform for the study of vortex matter due to their low superfluid stiffness and inability to effectively screen applied magnetic fields. Here we explore vortices in a two-dimensional…
Identifying and controlling active sites in electrocatalysis remains a grand challenge due to restructuring of catalysts in the complex chemical environments during operation. Inactive precatalysts can transform into active catalysts under…
A localized description, rather than energy bands, is appropriate for the manganite substrate. Empty substrate levels lower in energy than occupied oxygen levels indicate need for further terms beyond the Local Density Approximation. So…
The strong structure-property coupling in rare-earth nickelates has spurred the realization of new quantum phases in rapid succession. Recently, topotactic transformations have provided a new platform for the controlled creation of oxygen…
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…
Defect engineering has brought about a unique level of control for Si-based semiconductors, leading to the optimization of various opto-electronic properties and devices. With regard to perovskite transition metal oxides, oxygen vacancies…
A study by infrared spectroscopy of the physisorbed region of catalysis demonstrated that the intermediates of catalysis exist on the surface as a two dimensional gas. Data in the Atomic Energy Level tables show that of the thousands of…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Solid oxide fuel cells are efficient energy conversion devices essential to clean energy development, yet their broad application is limited by material challenges, including sluggish oxygen reduction kinetics at intermediate temperatures,…