Related papers: Computational study of indium oxide photoelectrode…
The current work studies the electrocatalytic performance of NaNbO$_3$ microcubes decorated with WO$_3$ nanoparticles on Printex L6 at varying concentrations (1%, 3%, 5%, and 10% by weight) for H$_2$O$_2$ electrogeneration aiming for future…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
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,…
The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic…
A computer simulation of the formation of photoexcited electrons in water is performed within the framework of a dynamic model. The obtained results are discussed in comparison with experimental data and theoretical estimates.
In recent years, hematite potential as a photoanode material for solar hydrogen production has ignited a renewed interest in its physical and interfacial properties, which continues to be an active field of research. Research on hematite…
Bismuth based ternary oxide photocatalysts are of considerable interest in photoelectrochemical water splitting. Yet these oxides are highly stable in different environment, their relative inertness limits the available synthesis routes to…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Porous electrodes were developed using laser powder bed fusion of Inconel 718 lattice structures and electrodeposition of a porous nickel catalytic layer. Laser energy densities of ~83-333 J/m were used to fabricate ~500 um thick electrodes…
The electrochemical performances of the {\alpha}-MnO2/Vulcan XC-72 and {\delta}-MnO2/Vulcan XC-72 nanostructures in hydrogen peroxide (H2O2) electrosynthesis were compared herein. Both materials were synthesized by a simple hydrothermal…
Indium oxide offers optical transparency paired with electric conductivity, a combination required in many optoelectronic applications. The most-stable In2O3(111) surface has a large unit cell (1.43 nm lattice constant). It contains a…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
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 initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition to being an attractive method for storing intermittent renewable energy. Although…
The splitting of water with sunlight using photoelectrochemical cell (PEC) to produce hydrogen is a promising avenue for sustainable energy production. The greatest virtue of PEC is that it uses sunlight as the only source to split water,…
The interfacial structure and dynamics of water in a microscopically confined geometry is imaged in three dimensions and on millisecond time scales. We developed a 3D wide-field second harmonic microscope that employs structured…