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DFT calculations of the CO adsorption on Mn, Fe, Co, and Au deposited at MgO (100) and CdO (100)
Faculty
Science
Year:
2012
Type of Publication:
Article
Pages:
9876-9890
Authors:
Taha, H. O, Halim, W. S. Abdel, Eid, Kh M, Kamel, M. A, Ashour, A. E
DOI:
10.1016/j.apsusc.2012.06.045
Journal:
APPLIED SURFACE SCIENCE ELSEVIER SCIENCE BV
Volume:
258
Research Area:
Chemistry; Materials Science; Physics
ISSN
ISI:000307729600060
Keywords :
DFT, Ab initio, Oxide surfaces, Surface defects, Metal-oxide support, CO, MgO, CdO
Abstract:
Density functional calculations and the embedded cluster model have been utilized to examine the adsorption properties of CO molecules adsorbed on Mn, Fe, Co, and Au atoms deposited on O2-, F, and F+ sites of MgO and CdO terrace surfaces. The adsorption properties of CO have been analyzed with reference to the nature of the oxide support, pairwise and non-pairwise additivity, band gaps, associative adsorption, and electrostatic potentials. CO adsorption on an oxide support is drastically enhanced when CO is adsorbed on a metal deposited on this support. A dramatic change is found, and explained, when one compares the CO binding energy to O2- and F sites. The formation of a strong bond at the support-metal interface has a considerable consequence on the metal-CO binding energy. The binding of CO is dominated by the metal-CO pairwise additive term. While the classical contributions to the electrostatic interactions are quite similar for the deposited metals, they are quite dissimilar when going from defect-free to defect-containing surfaces. (C) 2012 Elsevier B. V. All rights reserved.
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