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Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study (Articolo in rivista)

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Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study (Articolo in rivista) (literal)

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Ding X., De Rogatis L., Vesselli E., Baraldi A., Comelli G., Rosei R., Savio L., Vattuone L., Rocca M., Fornasiero P., Ancillotto F., Baldereschi A., Peressi M. (2007)
Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study
in Physical review. B, Condensed matter and materials physics; The American Physical Society, Ridge, NY (Stati Uniti d'America)
(literal)

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Ding X., De Rogatis L., Vesselli E., Baraldi A., Comelli G., Rosei R., Savio L., Vattuone L., Rocca M., Fornasiero P., Ancillotto F., Baldereschi A., Peressi M. (literal)

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CNR, INFM, Natl Simulat Ctr, Theory Elettra Grp,DEMOCRITOS, I-34012 Trieste, Italy; Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; CNR, INFM, Lab Nazl TASC, I-34012 Trieste, Italy; Univ Trieste, Dipartmento Fis, I-34127 Trieste, Italy; Univ Genoa, Dipartimento Fis, I-16146 Genoa, Italy; CNISM, Unita Genova, I-16146 Genoa, Italy; CNR, IMEM, Sez Genova, I-16146 Genoa, Italy; Italian Interuniv Consortium Mat Sci & Technol, INSTM, Trieste, Italy; Univ Padua, Dipartimento Fis, I-35131 Padua, Italy; Univ Trieste, Dipartimento Fis Teor, I-34014 Trieste, Italy; Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland; Univ Trieste, Ctr Eccellenza & Mat Nanostruturati, I-34012 Trieste, Italy (literal)

Titolo

Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study (literal)

Abstract

We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at different coverages and for increasing surface temperature after adsorption at 90 K with the aim to study the competing processes of CO2 dissociation and desorption. Simulations are performed within the framework of density functional theory using ab initio pseudopotentials, focusing on selected chemisorption geometries, determining the energetics and the structural and vibrational properties. Both experimental and theoretical vibrational frequencies yield consistent indications about two inequivalent adsorption sites that can be simultaneously populated at low temperature: short-bridge site with the molecular plane perpendicular to the surface and hollow site with the molecular plane inclined with respect to the surface. In both sites, the molecule has pure carbon or mixed oxygen-carbon coordination with the metal and is negatively charged and bent. Predicted energy barriers for adsorption and diffusion on the surface suggest a preferential adsorption path through the short-bridge site to the hollow site, which is compatible with the experimental findings. Theoretical results qualitatively support literature data concerning the increase of the work function upon chemisorption. (literal)

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