First principles study of adsorption of metals on Pt(111) surface

被引：20

作者：

Pasti, Igor ^{[1
]}

Mentus, Slavko ^{[1
]}

机构：

[1] Fac Phys Chem, Belgrade 11158 118, Serbia

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 497卷 / 1-2期

关键词：

Electrode materials; Surfaces and interfaces; Atomic scale structure; Electronic properties; Computer simulations; UNDERPOTENTIAL DEPOSITION; OXYGEN REDUCTION; X-RAY; VACUUM CHARACTERIZATION; ELECTRODEPOSITED LEAD; ELECTRONIC-PROPERTIES; MOLECULAR ADSORPTION; AUGER-SPECTROSCOPY; EX-SITU; BI;

D O I：

10.1016/j.jallcom.2010.03.046

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2010 Elsevier B.V. All rights reserved

引用

页码：38 / 45

页数：8

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