title: Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201Immersed in Water.
abstract: Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models, assessing such solvent effects over nanoparticles is challenging from a computational standpoint due to the complexity of those liquid/metal interfaces. This effect is investigated by ab initio molecular dynamics simulations at 350 K of a large platinum nanoparticle immersed in liquid water. The first solvation layer contains twice as much physisorbed water molecules above the terraces, than chemisorbed ones located only at edges and corners. The solvent stabilizes the binding energy of chemisorbates: 66% of the total gain comes from interactions with physisorbed molecules and 34% from the influence of bulk liquid.
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS UMR 5182, Université Claude Bernard Lyon 1, Laboratoire de Chimie, F-69342, Lyon, France.
authors.forename: Rodrigo Ferreira
authors.initials: RF
authors.lastname: de Morais
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS UMR 5182, Université Claude Bernard Lyon 1, Laboratoire de Chimie, F-69342, Lyon, France.
authors.forename: Torsten
authors.initials: T
authors.lastname: Kerber
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS UMR 5182, Université Claude Bernard Lyon 1, Laboratoire de Chimie, F-69342, Lyon, France.|Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300, RA, Leiden, The Netherlands.
authors.forename: Federico
authors.initials: F
authors.lastname: Calle-Vallejo
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS UMR 5182, Université Claude Bernard Lyon 1, Laboratoire de Chimie, F-69342, Lyon, France.|Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, CA 90095, USA.
authors.forename: Philippe
authors.initials: P
authors.lastname: Sautet
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS UMR 5182, Université Claude Bernard Lyon 1, Laboratoire de Chimie, F-69342, Lyon, France. david.loffreda@ens-lyon.fr.
authors.forename: David
authors.initials: D
authors.lastname: Loffreda
keywords: density functional theory; heterogeneous catalysis; nanoparticles; platinum/water interface; solvation effects