Energetics of CO oxidation on lanthanide-free perovskite systems: the case of Co-doped SrTiO3

被引：28

作者：

Carlotto, Silvia ^{[1
]}

Natile, Marta Maria ^{[1
,2
]}

Glisenti, Antonella ^{[1
,2
]}

Paul, Jean-Francois ^{[3
]}

Blanck, Dimitri ^{[3
]}

Vittadini, Andrea ^{[1
,2
]}

机构：

[1] Univ Padua, Dept Chem Sci, Via F Marzolo 1, I-35131 Padua, Italy

[2] Ist Chim Mat Condensata & Tecnol Energia ICMATE, Via F Marzolo 1, I-35131 Padua, Italy

[3] Univ Artois, Univ Lille, CNRS, ENSCL,UCCS,Cent Lille,UMR 8181, F-59000 Lille, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 48期

关键词：

CARBON-MONOXIDE OXIDATION; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; LA(SR)MNO3 CATALYST; VACANCY FORMATION; SADDLE-POINTS; METAL OXIDES; ADSORPTION; DFT; SURFACE;

D O I：

10.1039/c6cp03994d

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 energetics of the catalytic oxidation of CO on a complex metal oxide are investigated for the first time via density functional theory calculations. The catalyst, Co-doped SrTiO3, is modelled using periodically repeated slabs based on the SrTiO3(100) surface. The comparison of the energy profiles obtained for the pure host and the Co-doped material reveals the actual pathway followed by the reaction, and shows that Co doping enhances the catalytic properties of SrTiO3 by reducing the energy cost for the formation of oxygen vacancies.

引用

页码：33282 / 33286

页数：5

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