Chemical bonding within AB materials under uniaxial compression.

The work provides a comprehensive explanation of the nature of chemical bonding through quantum chemical topology for multilayers of AB compounds, such as GaSe, InSe, and GaTe, spanning pressures from 0 GPa to 30 GPa. These compounds are subjected to pressure orthogonal to the multilayers. Quantum chemical topological indices indicate that uniaxial pressure induces changes in hybridisation, leading to the disappearance of interlayer van der Waals forces.

Theoretical study of adsorption properties and CO oxidation reaction on surfaces of higher tungsten boride.

Most modern catalysts are based on precious metals and rear-earth elements, making some of organic synthesis reactions economically insolvent. Density functional theory calculations are used here to describe several differently oriented surfaces of the higher tungsten boride WB, together with their catalytic activity for the CO oxidation reaction. Based on our findings, WB appears to be an efficient alternative catalyst for CO oxidation.

Structure-driven tuning of catalytic properties of core-shell nanostructures.

The annual increase in demand for renewable energy is driving the development of catalysis-based technologies that generate, store and convert clean energy by splitting and forming chemical bonds. Thanks to efforts over the last two decades, great progress has been made in the use of core-shell nanostructures to improve the performance of metallic catalysts. The successful preparation and application of a large number of bimetallic core-shell nanocrystals demonstrates the wide range of possibilities they offer and suggests further advances in this field.