Electronic changes at the Pt(111) interface induced by the adsorption of OH species

被引：10

作者：

Arce, M. D. ^{[3
]}

Quaino, P. ^{[3
]}

Santos, E. ^{[1
,2
]}

机构：

[1] Natl Univ Cordoba, Fac Matemat Astron & Fis, IFEG CONICET, RA-5000 Cordoba, Argentina

[2] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany

[3] UNL, PRELINE, Fac Ing Quim, RA-3000 Santa Fe, Argentina

来源：

CATALYSIS TODAY | 2013年 / 202卷

关键词：

Hydroxyl; Platinum; Density functional calculations; Density of states; Chemisorption; SELF-ASSEMBLED MONOLAYERS; DENSITY-FUNCTIONAL THEORY; ADSORBED HYDROXYL; WATER; OXYGEN; 1ST-PRINCIPLES; IDENTIFICATION; SIMULATIONS; MECHANISM; OXIDATION;

D O I：

10.1016/j.cattod.2012.04.062

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

We perform a detailed analysis of the modifications in the electronic properties when an OH radical adsorbs on Pt(1 1 1). On the basis of first principle calculations, we provide an overview of the interface at the atomic level at low coverages (1/9 of a monolayer). The electronic factors that govern the adsorption phenomenon are discussed. The interaction of the electronic states involved in the bond formation is investigated. In this context, we examine the charge redistribution and the projected density of states onto the different participating atoms and orbitals. We establish a comprehensive picture which provides a valuable guideline to understand the complicated interplay of the electronic states in the formation of bonds. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：120 / 127

页数：8

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