Ligand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles

International audience ; The experimental design of improved nanocatalysts is usually based on shape control and is surface-ligand dependent. First-principle calculations can guide their design, both in terms of activity and selectivity, provided that theoretical descriptors can be defined and used in a prescreening process. As a consequence of the Sabatier principle and of the Brønsted–Evans–Polanyi relationship, an important prerequisite before optimizing the catalytic properties of nanoparticles is the knowledge of the selective adsorption strengths of reactants at their surface. We report... Mehr ...