Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT plus U approach

被引：28

作者：

Migani, Annapaola ^{[2
]}

Loschen, Christoph ^{[1
,4
]}

Illas, Francesc ^{[1
,4
]}

Neyman, Konstantin M. ^{[1
,3
,4
]}

机构：

[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[2] Univ Girona, Inst Quim Computac, Girona 17071, Spain

[3] ICREA, Barcelona 08010, Spain

[4] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, E-08028 Barcelona, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 465卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.09.060

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：

Catalytic performance of ceria-supported metals can be dramatically improved when the support is in the form of nanoparticles rather than bulky samples. To rationalize this finding, ceria nanoparticle models are required that are tractable at a high computational level albeit adequately represent surface properties of larger moieties dealt with experimentally. This work addresses the issue of smallest ceria nanoparticles, for which adsorption parameters become sufficiently independent of the particle size. For that, adsorption of a CO probe molecule on a particular surface site of a series of model nanoparticles containing similar to 50-230 atoms has been calculated using the DFT + U approach. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：106 / 109

页数：4

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