Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic 
parameters from x-ray photoelectron spectroscopy and density functional theory 
analysis

Wiltner, A.; Linsmeier, Ch.; Jacob, Timo

doi:10.1063/1.2971177

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Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic parameters from x-ray photoelectron spectroscopy and density functional theory analysis

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Jacob, Timo
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Wiltner, A., Linsmeier, C., & Jacob, T. (2008). Carbon reaction and diffusion on Ni(111), Ni(100), and Fe(110): Kinetic parameters from x-ray photoelectron spectroscopy and density functional theory analysis. The Journal of Chemical Physics, 129(8): 084704. doi:10.1063/1.2971177.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FC13-D

Abstract

This paper investigates the reactivity of elemental carbon films deposited from the vapor phase with Fe and Ni substrates at room temperature. X-ray photoelectron spectroscopy (XPS) measurements are presented as a method for evaluating kinetic reaction data. Carbon films are deposited on different surface orientations representing geometries from a dense atom packing as in fcc (111) to an open surface structure as in fcc (100). During annealing experiments several reactions are observed (carbon subsurface diffusion, carbide formation, carbide decomposition, and graphite ordering). These reactions and the respective kinetic parameters are analyzed and quantified by XPS measurements performed while annealing at elevated temperatures (620–820 K). The resulting activation barriers for carbon subsurface diffusion are compared with calculated values using the density functional theory. The determined kinetic parameters are used to reproduce the thermal behavior of carbon films on nickel surfaces.