相关论文: Theoretical analysis of zirconium oxynitride/water…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
The oxygen evolution reaction (OER) plays an important role in evaluating a photocatalyst and to understand its surface chemistry. In this work we present a comparative study of the OER on the oxide NaTaO$_3$ (113) surface and the…
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,…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
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…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
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…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
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…