Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption
Francesco Faglioni, William A. Goddard III
2005J. Chem. Phys., 122(1), Art. No. 01470442cited
Abstract
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.
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Faglioni, F. & III, W. A. G. (2005). Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption. *J. Chem. Phys.*, *122*(1), Art. No. 014704. https://doi.org/10.1063/1.1814938