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A Molecular Perspective on the d-Band Model: Synergy Between Experiment and Theory
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
2014 (English)In: Topics in catalysis, ISSN 1022-5528, E-ISSN 1572-9028, Vol. 57, no 1-4, 2-13 p.Article in journal (Refereed) Published
Abstract [en]

The d-band model of Hammer and Norskov (Nature 376:238, 1995 [3]) relating adsorption energies to the d-band position, and the adsorption energies to barriers in catalytic reactions, has been extremely successful in predicting reactivities and catalysts. In the present contribution we review recent combined experimental and theoretical work on chemical bond-formation at surfaces. We focus on the adsorbate and how the adsorbate electronic structure can be rehybridized through mixing with unoccupied states to generate the radical state, real or virtual, that can then form electron pairs with the metal d-states, as described by the d-band model. We discuss five important bonding situations: (i) atomic radical, (ii) diatomics with unsaturated pi-systems (Blyholder model), (iii) unsaturated hydrocarbons (Dewar-Chatt-Duncanson model), (iv) lone-pair interactions, and (v) saturated hydrocarbons (physisorption). Where the d-band model predicts trends along the series of transition metals, the present work provides intuitive tools for predicting trends among different adsorbates.

Place, publisher, year, edition, pages
2014. Vol. 57, no 1-4, 2-13 p.
Keyword [en]
Chemical bonding, Electronic structure, X-ray spectroscopy, Density functional theory
National Category
Physical Chemistry
URN: urn:nbn:se:su:diva-101746DOI: 10.1007/s11244-013-0157-4ISI: 000330829600002OAI: diva2:705816
Swedish Research Council


Other funding agencies:

U.S. Department of Energy, Basic Energy Sciences through the SUNCAT Center for Interface Science and Catalysis;

Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences 

Available from: 2014-03-18 Created: 2014-03-14 Last updated: 2014-03-18Bibliographically approved

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