Related papers: Operando XANES from first-principles and its appli…
Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…
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…
Although rutile RuO2 has been a well-known and almost the best oxygen evolution reaction (OER) catalyst, the OER properties for the similar rutile oxide OsO2 with the same group element with Ru have been unknown, mainly due to long-standing…
Transition metal oxides have long been an area of interest for water electrocatalysis through the oxygen evolution and oxygen reduction reactions. Iron oxides, such as LaFeO$_{3}$, are particularly promising due to the favorable energy…
The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…
The oxygen evolution reaction (OER) is considered a key reaction for electrochemical energy conversion but slow kinetics hamper application in electrolyzers, metal-air batteries and other applications that rely on sustainable protons from…
Recent years have seen a rapidly escalating demand for battery technologies capable of storing more energy, charging more quickly and having longer usable lifetimes, driven largely by increased electrification of transport and by grid-scale…
Interface science has become a key aspect for fundamental research questions and for the understanding, design and optimization of urgently needed energy and information technologies. As the interface properties change during operation,…
Quasi-two-dimensional electron systems (q-2DES) are formed in various hetero-structures, including oxide interfaces. Oxygen vacancies (OVs) in oxides like $\mathrm{SrTiO_3}$ are known to produce electronic carriers. A novel way to produce…
The development of noble-metal free electrocatalysts is of high importance for clean energy conversion applications. MoS$_2$ has been considered as a promising low cost catalyst for the hydrogen evolution reaction (HER), however its…
Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…
Characterizing electrochemical energy conversion devices during operation is an important strategy for correlating device performance with the properties of cell materials under real operating conditions. While operando characterization has…
The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap…
X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XANES based on molecular 3D structures…
Water is a life-giving source, fundamental to human existence, yet, over a billion people lack access to clean drinking water. Present techniques for water treatment such as piped, treated water rely on time and resource intensive…
The oxygen evolution reaction (OER) at the surface of semiconductor photoanodes involves photo-generated holes that oxidize water. A certain fraction of the holes that reach the surface recombine with electrons from the conduction band,…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
We present a joint theoretical and experimental study of the oxygen $K$-edge spectra for LaFeO$_3$ and homovalent Ni-substituted LaFeO$_3$ (LaFe$_{0.75}$Ni$_{0.25}$O$_3$), using first-principles simulations based on density-functional…
Resonant inelastic X-ray scattering (RIXS) at the $L$-edge of transition metal elements is now commonly used to probe single magnon excitations. Here we show that single magnon excitations can also be measured with RIXS at the $K$-edge of…