Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces

被引：67

作者：

Akhade, Sneha A. ^{[1
]}

Kitchin, John R. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 08期

关键词：

LA0.7SR0.3MNO3; THIN-FILMS; FUEL-CELL CATHODE; OXYGEN REDUCTION; CO OXIDATION; DEFECT CHEMISTRY; ADSORPTION; CATALYSIS; EXCHANGE; ATOMS; DENSITY;

D O I：

10.1063/1.4746117

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：

Trends in the dissociative oxygen adsorption energy and oxygen vacancy formation energy on cubic LaBO3 and SrBO3 perovskite (001) surfaces (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were examined using density functional theory in the generalized gradient approximation. The effects of strain were found to be small compared to the effects of d-band filling and oxidations state. Electronic structure descriptors such as the d-band center of the B-atom were identified for trends in the dissociative oxygen adsorption energy and for the oxygen vacancy formation energy. A chemical correlation between these two reaction energies was also identified showing the trends in these reaction energies are not independent of each other. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4746117]

引用

页数：9

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