Surface segregation in high-entropy alloys from alchemical machine learning
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Water splitting offers the opportunity for storing solar energy and, thus, producing carbon-neutral and renewable solar fuels. The process, known as artificial photosynthesis, is limited by the electrocatalytic conversion of water into molecular oxygen. El ...
High entropy alloys add a new dimension, atomic-scale randomness and the associated scale-dependent composition fluctuations, to the traditional metallurgical axes of time-temperature-composition-microstructure. Alloy performance is controlled by the energ ...
The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive fr ...
The activation of small molecule is a topic of high current interest. A variety of homogeneous end heterogeneous catalysts have been studied to be able to promote chemical transformation of industrial relevance under mild condition and therefore decrease t ...
Gold and copper are the only two elemental metals that show a characteristic colour, due to the presence of a drop in the reflectivity curve inside the visible range. Reflectivities of all other metals are in general high and flat for all visible frequenci ...
Organic ligands are used in homogeneous catalysis to tune the metal center reactivity; in contrast, clean surfaces are usually preferred in heterogeneous catalysis. Herein, we demonstrate the potential of a molecular chemistry approach to develop efficient ...
ROYAL SOC CHEMISTRY2019
The mechanical strength of metals depends on their resistance against various microscopic
deformation processes. In ductile metals, the most important process is shearing of the crystal
lattice by dislocations. One of the fundamental aspects of dislocation ...
The discovery of new homogeneous catalysts that preferentially form one product over another in regio- or enantioselective chemical reactions has traditionally been the province of experimental chemists. Today, computational-based approaches have carved an ...
In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...
Nature has the ability to cope with extreme pH, temperature and pressure, in addition to bestowing a wide array of functionalities to (bio)macromolecules. These specialized skills have attracted the interest of vast scientific communities especially in vie ...