4.5 Article

The electronic structure effect in heterogeneous catalysis

期刊

CATALYSIS LETTERS
卷 100, 期 3-4, 页码 111-114

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SPRINGER
DOI: 10.1007/s10562-004-3434-9

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electronic structure; chemical bonding; density functional theory; X-ray spectroscopy

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Using a combination of density functional theory calculations and X-ray emission and absorption spectroscopy for nitrogen on Cu and Ni surfaces, a detailed picture is given of the chemisorption bond. It is suggested that the adsorption bond strength and hence the activity of transition metal surfaces as catalysts for chemical reactions can be related to certain characteristics of the surface electronic structure.

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