An improved d-band model of the catalytic activity of magnetic transition metal surfaces

The d-band center model of Hammer and Nørskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic activity of the magnetically polarized TM surfaces and propose it...

Full description

Saved in:
Bibliographic Details
Published in:Scientific reports 2016-11, Vol.6 (1), p.35916-35916, Article 35916
Main Authors: Bhattacharjee, Satadeep, Waghmare, Umesh V., Lee, Seung-Cheol
Format: Article
Language:English
Subjects:
119/118
639/301/299/886
Adsorption
Catalysis
Chromium
Competition
Copper
Energy
Humanities and Social Sciences
Manganese
Metals
multidisciplinary
Polarization
Science
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The d-band center model of Hammer and Nørskov is widely used in understanding and predicting catalytic activity on transition metal (TM) surfaces. Here, we demonstrate that this model is inadequate for capturing the complete catalytic activity of the magnetically polarized TM surfaces and propose its generalization. We validate the generalized model through comparison of adsorption energies of the NH 3 molecule on the surfaces of 3d TMs (V, Cr, Mn, Fe, Co, Ni, Cu and Zn) determined with spin-polarized density functional theory (DFT)-based methods with the predictions of our model. Compared to the conventional d-band model, where the nature of the metal-adsorbate interaction is entirely determined through the energy and the occupation of the d-band center, we emphasize that for the surfaces with high spin polarization, the metal-adsorbate system can be stabilized through a competition of the spin-dependent metal-adsorbate interactions.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep35916