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https://dspace.ffh.bg.ac.rs/handle/123456789/126| Title: | First principles study of adsorption of metals on Pt(1 1 1) surface | Authors: | Pašti, Igor Mentus, Slavko |
Keywords: | Atomic scale structure;Computer simulations;Electrode materials;Electronic properties;Surfaces and interfaces | Issue Date: | 14-May-2010 | Journal: | Journal of Alloys and Compounds | Abstract: | The adsorption of d-metals (Pd, Pt, Cu, Au) and p-metals (Sn, Pb, Bi) on the Pt(1 1 1) surface was studied by means of DFT calculations. The fcc adsorption sites were found to be preferential ones. The adsorption trends were determined on the basis of strength of substrate-adsorbate and adsorbate-adsorbate interactions. The course of work function with the change in coverage by adsorbed metal differs for d- and p-metals. The modification of electronic structure of Pt(1 1 1) surface atoms caused by adsorption was analyzed by means of difference in projected d-density of states. The differences between adsorption and surface alloying, leading finally to the same adsorbed monolayer/substrate system, were discussed. © 2010 Elsevier B.V. All rights reserved. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/126 | ISSN: | 0925-8388 | DOI: | 10.1016/j.jallcom.2010.03.046 |
| Appears in Collections: | Journal Article |
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