Talk given by

Prof. Romuald Poteau
Laboratoire de Physique et Chimie des Nano-objets
Institut National des Sciences Appliquées
Universite de Toulouse
Toulouse, France

Abstract: Working closely with experimentalists on the comprehension of the surface
properties of catalytically active organometallic nanoparticles (NPs) requires  to develop several computational  strategies  which significantly differ from the cluster domain where a precise knowledge of their optimal geometry is a mandatory prerequisite  to  computational
modeling. We will show on the case of RuNPs that theoretical simulations can address several properties of organometallic nanoparticles: the morphology of the metal core, the surface composition under realistic thermodynamic conditions, the relationship between
adsorption energies and predictive descriptors for reactivity, the coordination modes of ligands at the metal surface. If time allows, we will show what are the mechanistic consequences of surface composition on nanocatalyzed chemical reactions.

References:
(a) Cusinato, L.; del Rosal, I. & Poteau, R. Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment. Dalton Trans. in press, 10.1039/C6DT04207D

(b) Cusinato, L.; Martinez-Prieto, L. M.; Chaudret, B.; del Rosal, I. & Poteau, R. Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas. Nanoscale 2016, 8, 10974-10992

(c) del Rosal, I.; Mercy, M.; Gerber, I. C. & Poteau, R. Ligand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles, ACS Nano 2013, 7, 9823-9835.