Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface Full article
| Journal |
Surface Science
ISSN: 0039-6028 |
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| Output data | Year: 1999, Volume: 426, Number: 1, Pages: 123-139 Pages count : 17 DOI: 10.1016/S0039-6028(99)00327-1 | ||||
| Tags | Chemisorption,Copper,Density functional calculations,Nickel,Palladium,Magnesium oxide,Silver,Surface defects | ||||
| Authors |
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| Affiliations |
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Funding (5)
| 1 | Siberian Branch of the Russian Academy of Sciences | |
| 2 | German Research Foundation | |
| 3 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 93-1876-ext |
| 4 | Volkswagen Foundation | I/73653 |
| 5 | Verband der Chemischen Industrie |
Abstract:
Adsorption of Cu, Ni, Ag, and Pd atoms on Fs and F+s oxygen vacancy sites as well as on regular O2− centers of the MgO(001) surface has been studied by means of gradient-corrected density functional calculations using cluster models embedded in a matrix of model potentials and point charges. Scalar relativistic effects have been taken into account for adsorbed Ag and Pd species. The electronic structure, geometric parameters, and binding energies of the adsorption complexes have been calculated and analyzed with reference to the electronic properties of the vacancy sites and the metal atoms in question. For all adsorbates considered, adsorption is found to be stronger on Fs sites by 1–2.4 eV compared with regular O2− sites, with Pd and Ni forming the most stable complexes. On the F+s site the single valence electron of Cu and Ag atoms couples with an unpaired electron of the vacancy forming a covalent bond. As a result the adsorption energy of these atoms on F+s is by more than 1 eV stronger than on the Fs sites; on the other hand, the adsorption energies of Ni and Pd are reduced on F+s by 0.5 eV and 1.3 eV respectively. The whole series of M/F+s complexes is characterized by rather uniform values of adsorbate–substrate distances (1.5–1.7 Å) and adsorption energies (2.2–2.6 eV).
Cite:
Matveev A.V.
, Neyman K.M.
, Yudanov I.V.
, Rösch N.
Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface
Surface Science. 1999. V.426. N1. P.123-139. DOI: 10.1016/S0039-6028(99)00327-1 WOS Scopus РИНЦ OpenAlex ANCAN
Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface
Surface Science. 1999. V.426. N1. P.123-139. DOI: 10.1016/S0039-6028(99)00327-1 WOS Scopus РИНЦ OpenAlex ANCAN
Dates:
| Submitted: | Oct 30, 1998 |
| Accepted: | Feb 4, 1999 |
| Published print: | May 1, 1999 |
| Published online: | May 7, 1999 |
Identifiers:
| ≡ Web of science: | WOS:000080249600015 |
| ≡ Scopus: | 2-s2.0-0032665675 |
| ≡ Elibrary: | 13888292 |
| ≡ OpenAlex: | W2044239048 |
| ≡ Chemical Abstracts: | 1999:341665 |
| ≡ Chemical Abstracts (print): | 131:49981 |