DFT calculations of the CO adsorption on Mn, Fe, Co, and Au deposited at MgO (1Â 0Â 0) and CdO (1Â 0Â 0)

Article ID	Journal	Published Year	Pages	File Type
5355930	Applied Surface Science	2012	15 Pages	PDF

Abstract

âº Adsorption properties of Mn, Fe, Co, and Au atoms adsorbed on various sites of MgO (1Â 0Â 0) and CdO (1Â 0Â 0) surfaces. âº The characteristics of the CO adsorption on these supported metal atoms. âº This paper provides a detailed account of both geometrical and energetic data as well of the CO/TM/MO surface complexes.

Keywords

DFT Ab initio Oxide surfaces Surface defects MgO CDO

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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DFT calculations of the CO adsorption on Mn, Fe, Co, and Au deposited at MgO (1Â 0Â 0) and CdO (1Â 0Â 0)

Authors

Kh.M. Eid, H.O. Taha, M.A. Kamel, A.E. Ashour, W.S. Abdel Halim,