Evolution of an Oxygen Near-Edge X-ray Absorption Fine Structure Transition in the Upper Hubbard Band in alpha-Fe2O3 upon Electrochemical Oxidation
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Many industrial processes are based on electrochemical reactions using engineered electrocatalysts. However, the current lack of theoretical knowledge obscures efforts to maximize catalysts' efficiency, and the optimization process is mostly empirical. To ...
Understanding the mechanism of the oxygen evolution reaction (OER), the oxidative half of electrolytic water splitting, has proven challenging. Perhaps the largest hurdle has been gaining experimental insight into the active site of the electrocatalyst use ...
We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...
A metastable 8-polymorph of iron(III) oxide (epsilon-Fe2O3) is a very attractive material from the technological, engineering, and scientific points of view. In comparison with other iron oxides, it is characterized by unusual magnetic properties and a gia ...
Surfaces engineering on titanium biomedical alloys aiming for improving bone regeneration, healing periods and increasing lifetime needs fora fundamental understanding of the electrochemical reactions occurring at the interface biomaterial/human fluid. The ...
Metal monochalcogenides (MX) have recently been rediscovered as two-dimensional materials with electronic properties highly dependent on the number of layers. Although some intriguing properties appear in the few-layer regime, the carrier mobility of MX co ...
AMER PHYSICAL SOC2020
Establishing the atomic-scale structure of metal-oxide surfaces during electrochemical reactions is a key step to modeling this important class of electrocatalysts. Here, we demonstrate that the characteristic (root 2x root 2)R45 degrees surface reconstruc ...
We investigate the metallic surface state in ultrathin films of BaTiO3 by angle-resolved photoemission spectroscopy. We find Fermi-surface contours derived from the Ti 3d t(2g) conduction band, similar as in SrTiO3 but with broader spectral features due to ...
Impeccable appearance of surfaces is a key constraint in high-end jewelry and watch manufacturing. Based on long tradition in the industry, appearance of products is assessed by trained individuals through visual inspection in designated intervals on the p ...
In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...