title: Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors.
abstract: Aromatic chemistry on metallic surfaces is involved in many processes within the contexts of biomass valorization, pollutant degradation, or corrosion protection. Albeit theoretically and experimentally challenging, knowing the structure and the stability of aromatic compounds on such surfaces is essential to understand their properties. To gain insights on this topic, we performed periodic ab initio calculations on Pt(111) to determine a set of simple molecular descriptors that predict both the stability and the structure of aromatic adsorbates substituted with alkyl and alkoxy (or hydroxy) groups. While the van der Waals (vdW) interaction is controlled by the molecular weight and the deformation energy by both the nature and the relative position of the substituents to the surface, the chemical bonding can be correlated to the Hard and Soft Acids and Bases (HSAB) interaction energy. This work gives general insights on the interaction of aromatic compounds with the Pt(111) surface.
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS, Université Lyon 1, Laboratoire de Chimie UMR 5182, F-69342, Lyon, France.
authors.forename: Romain
authors.initials: R
authors.lastname: Réocreux
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa , Ottawa, Ontario, Canada.
authors.forename: Minh
authors.initials: M
authors.lastname: Huynh
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS, Université Lyon 1, Laboratoire de Chimie UMR 5182, F-69342, Lyon, France.
authors.forename: Carine
authors.initials: C
authors.lastname: Michel
authors.affiliation: Univ Lyon, Ens de Lyon, CNRS, Université Lyon 1, Laboratoire de Chimie UMR 5182, F-69342, Lyon, France.
authors.forename: Philippe
authors.initials: P
authors.lastname: Sautet