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• W2898565533 endingPage "27313" @default.
• W2898565533 startingPage "27301" @default.
• W2898565533 abstract "Here, we present a thorough theoretical study of the adsorption of acrolein (ACO), acrylonitrile (ACN), and acrylamide (ACA) on Cu(100) surface. For this purpose, we have used the density functional theory, imposing periodic boundary conditions to have a correct description of the electronic band structure of the metal and including dispersion forces through two different schemes: the D2 method of Grimme and the vdW-DF. We have found several adsorption geometries. In all of them, the vinyl group together with the amide (in ACA), ciano (in ACN), and carbonyl (in ACO) groups, is highly involved. The highest adsorption energy is found for acrylamide, followed by acrolein and the lowest for acrylonitrile (depending on the level of theory employed ∼1.2, 1.0, and 0.9 eV, respectively). We show that a strong coupling between the π electronic system (both occupied and virtual orbitals) and the electronic levels of the metal is mainly responsible of the chemisorption. As a consequence, electronic density is transferred from the surface to the molecule, whose carbon atoms acquire a partial sp3 hybridization. Lone-pair orbitals of the cyano, amide, and carbonyl groups also play a role in the interaction. The simulations and following analysis allow to disentangle the nature of the interaction, which can be explained on the basis of a simple chemical picture: donation from the occupied lone pair and π orbitals of the molecule to the surface and backdonation from the surface to the π* orbital of the molecule (π-backbonding)." @default.
• W2898565533 created "2018-11-02" @default.
• W2898565533 creator A5004856307 @default.
• W2898565533 creator A5091403848 @default.
• W2898565533 date "2018-10-26" @default.
• W2898565533 modified "2023-10-18" @default.
• W2898565533 title "Theoretical Insights into Vinyl Derivatives Adsorption on a Cu(100) Surface" @default.
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