Electronic structure and bonding of small Pd clusters on stoichiometric and reduced SnO2(110) surfaces

被引：12

作者：

Robina, A. ^{[1
,2
]}

German, E. ^{[2
,3
]}

Pronsato, M. E. ^{[2
,3
]}

Juan, A. ^{[2
,3
]}

Matolinova, I. ^{[4
]}

Matolin, V. ^{[4
]}

机构：

[1] Univ Nacl Patagonia San Juan Bosco, Fac Ingn, RA-9500 Comodoro Rivadavia, Chubut, Argentina

[2] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] IFISUR UNS CON10ET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[4] Charles Univ Prague, Fac Math & Phys, Dept Surface & Plasma Sci, CR-18000 Prague 8, Czech Republic

来源：

VACUUM | 2014年 / 106卷

关键词：

Density functional theory; Palladium; SnO2; Surface; Cluster; Adsorption; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; SNO2; 1ST-PRINCIPLES; CO; MECHANISM; PRESSURE; HYDROGEN; LAYERS;

D O I：

10.1016/j.vacuum.2014.03.016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In the present work, we have studied the interaction of palladium adsorbed on SnO2 (110) surfaces, considering the possible formation of clusters on the surface using density functional theory (DFT) calculations. We report structure, adsorption, and bonding properties of Pd-n(n =1-5) on stoichiometric and reduced SnO2 (110) surfaces. Although palladium can be adsorbed as metal clusters on both types of surfaces, these clusters can be more easily decomposed into Pd atoms on the reduced SnO2 surface. Pd' interacts mainly with bridging O atoms on stoichiometric surfaces while it bonds strongly with Sn on the reduced surface. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：86 / 93

页数：8

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