Istituto dei materiali per l'elettronica ed il magnetismo     
Ding X., De Rogatis L., Vesselli E., Baraldi A., Comelli G., Rosei R., Savio L., Vattuone L., Rocca M., Fornasiero P., Ancilotto F., Baldereschi A., Peressi M. Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study. In: Physical Review B, vol. 76 (19) article n. 195425. American Physical Society, 2007.
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.
Vedi abstract in inglese.
URL: http://link.aps.org/abstract/PRB/v76/e195425
DOI: 10.1103/PhysRevB.76.195425
Subject ab initio calculations
carbon compounds
density functional theory
photoelectron spectra
68.43.-h Chemisorption/physisorption: adsorbates on surfaces
68.43.Bc Ab initio calculations of adsorbate structure and reactions
73.20.Hb Impurity and defect levels; energy states of adsorbed species

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