Related papers: Surface Restructuring of Nickel Sulfide Generates …
Enhancing the transport of oxygen anions in the cathode while maintaining surface stability is essential for improving the performance of intermediate-temperature solid oxide fuel cells (IT-SOFCs). This study investigates a novel cathode…
High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, we investigate Sr doping effects on B-site cation oxidation…
The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given…
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…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
Oxygen vacancies in nickelates are known to introduce a variety of emergent phenomena and are considered to significantly affect conductivity. Few studies have examined real-space evidence for oxygen vacancies on the surface, particularly…
Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density-functional theory in tandem with…
Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
The elementary processes during the fixation of nitrogen by plasma catalysis are studied in a low-pressure plasma experiment using N$_2$ and O$_2$ as source gases. The formation of surface groups on an iron oxide foil are monitored with…
The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag,…
Oxynitrides with the perovskite structure are promising candidates for photocatalysis under visible light due to their appropriate optical and electronic properties. Recently, layered perovskites have attracted attention for their improved…
The distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active, implying they sit on top of the water surface.…
The water gas shift reaction (WGS) is important and widely applied in the production of H2. Cu modified perovskites are promising catalysts for WGS reactions in hydrogen generation. However, the structure-dependent stability and reaction…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
A magnetite (Fe3O4) single crystal (111) surface has been studied at various oxygen-iron surface stoichiometries. The stoichiometry was modified by controlling the in-situ sample anneal conditions. We have found the conditions that lead to…
Industrial scale NH3 production is mainly produced by the Haber Bosch process, but it suffers from intensive energy consumption with serious CO2 emission. Electrochemical N2 reduction reaction (NRR) is now used for energy-saving NH3…
La-Co-Ni oxides were fabricated in the form of thin-film materials libraries by combinatorial reactive co-sputtering and analyzed for structural and functional properties over large compositional ranges: normalized to the metals of the film…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…