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.

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption / FAGLIONI, Francesco; W. A., GODDARD III. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122(2005), pp. 014704-014704-18. [10.1063/1.1814938]

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

FAGLIONI, Francesco;
2005

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.
122
014704
014704-18
Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption / FAGLIONI, Francesco; W. A., GODDARD III. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 122(2005), pp. 014704-014704-18. [10.1063/1.1814938]
FAGLIONI, Francesco; W. A., GODDARD III
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/609233
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