Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface Full article
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The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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| Output data | Year: 1997, Volume: 101, Number: 15, Pages: 2786-2792 Pages count : 7 DOI: 10.1021/JP962487X | ||||||
| Tags | CERAMIC INTERFACES; ELECTRONIC-STRUCTURE; OXIDE SURFACES; BASIS SETS; MGO; ENERGY; CLUSTERS; CU; CHEMISORPTION; APPROXIMATION | ||||||
| Authors |
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| Affiliations |
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Funding (6)
| 1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 93-1876-ext |
| 2 | Verband der Chemischen Industrie | |
| 3 | Bayerischer Forschungsverbund Katalyse | |
| 4 | German Research Foundation | |
| 5 | German Academic Exchange Service | |
| 6 | Fondazione Crui |
Abstract:
We report the results of nonrelativistic and relativistic gradient-corrected density functional calculations on the interaction of single transition metal atoms with the oxygen sites of the regular MgO(001) surface. The surface has been represented by stoichiometric clusters of ions embedded in large arrays of point charges. Two adsorption sites have been considered, the on-top adsorption on the oxide anion and the bridge adsorption over two adjacent oxide anions; on-top adsorption is found to be energetically preferred. The metal atoms considered are Cr, Mo, W; Ni, Pd, Pt; Cu, Ag, and Au. These adsorbates can be classified into two groups depending on the strength of the bond with the surface. Cu, Ag, Au, Cr, and Mo exhibit weak or very weak bonds of the order of one-third of an electronvolt; their interaction is due to polarization and dispersion with little mixing with the substrate orbitals. Ni, Pd, Pt, and W, on the other hand, form relatively strong bonds, of the order of 1 eV, with the oxide anions. This bond has a covalent polar nature with little charge transfer from the metal to the oxide. This is consistent with the fact that MgO is a wide gap insulator with very weak oxidizing power. The consequences of the different bonding mechanisms for the growth of metal particles on this oxide surface are discussed.
Cite:
Yudanov I.
, Pacchioni G.
, Neyman K.
, Rösch N.
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface
The Journal of Physical Chemistry B. 1997. V.101. N15. P.2786-2792. DOI: 10.1021/JP962487X WOS Scopus РИНЦ ANCAN OpenAlex
Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface
The Journal of Physical Chemistry B. 1997. V.101. N15. P.2786-2792. DOI: 10.1021/JP962487X WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Aug 14, 1996 |
| Accepted: | Oct 9, 1996 |
| Published print: | Apr 1, 1997 |
| Published online: | Apr 10, 1997 |
Identifiers:
| Web of science: | WOS:A1997WT88900008 |
| Scopus: | 2-s2.0-0001598964 |
| Elibrary: | 44912178 |
| Chemical Abstracts: | 1997:240549 |
| Chemical Abstracts (print): | 126:298047 |
| OpenAlex: | W2953092346 |