On the role of d electrons in chemisorption and catalysis on transition metal surfaces |
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Authors: | Carl F. Melius |
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Affiliation: | Sandia Laboratories, Livermore, California 94550, USA |
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Abstract: | A new model is proposed for the role of the d electrons in chemisorption and catalysis on transition metal surfaces. In this model, the d electrons remain localized on the atoms and do not participate in forming dsp hybrid bonds with the adsorbate. However, electrons in doubly-occupied d orbitals can be promoted to anti-bonding or non-bonding valence orbitals. These additional electronic configurations help increase the binding energy of the adsorbate and help stabilize reaction intermediates. This effect is enhanced by spatial rotation of the singly-occupied d orbitals which become perpendicular to the adsorbate. The singly-occupied d orbitals are also able to recouple their spins during the reaction, allowing the reaction to proceed on otherwise forbidden reaction paths. |
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