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Published January 1, 2005 | Published
Journal Article Open

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption


We determined the binding energy of hydrogen to the closest packed surface for all nine group VIII transition metals as a function of surface coverage using quantum mechanics (density functional theory with the generalized gradient approximation) with periodic boundary conditions. The study provides a systematic comparison of the most stable surfaces of the nine group VIII transition metals, leading to results consistent with available surface science studies. We then use these to develop a simple thermodynamic model useful in estimating the surface coverage under typical heterogeneous catalysis conditions and compare these results to temperature programmed desorption experiments.

Additional Information

Copyright © 2005 American Institute of Physics. Received 7 August 2003; accepted 21 September 2004; published online 13 December 2004. The authors acknowledge NCSA for computational resources. During the period of this research the facilities of the MSC were supported by grants from DOE-ASCI, ARO/DURIP, ARO/MURI, BP Chemical, Beckman Institute, Seiko-Epson, Exxon-Mobil, Owens-Corning, Avery-Dennison, Asahi Chemical, Chevron Petroleum Technology Co., Chevron Chemical Co., and Chevron Research and Technology Corp. Financial support was also provided by the European Research and Training Network "Molecular Properties and Materials (MOLPROP)," Contract No. HPRN-CT-2000-00013, and from the Italian MURST (Ministero dell'Universitae della Ricerca Scientifica), via 60% and 40% funds. Supplementary material contains the software used to perform the equilibrium and kinetic simulations and the data files used to construct the figures.

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Published - FAGjcp05.pdf


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