Oxidation catalysts: A comparative simulation study of the lattice, defect and surface structure of the stannates ASnO(3) (A=Ca, Sr and Ba) and SnO2

被引:23
作者
Hines, RI
Allan, NL
Flavell, WR
机构
[1] UNIV BRISTOL, SCH CHEM, BRISTOL BS8 1TS, AVON, ENGLAND
[2] UNIV MANCHESTER, INST SCI & TECHNOL, DEPT CHEM, MANCHESTER M60 1QD, LANCS, ENGLAND
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1996年 / 92卷 / 12期
关键词
D O I
10.1039/ft9969202057
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
Atomistic lattice simulations are used to study SnO2 and the series of stannates ASnO(3) (A = Ca, Sr, Ba). Among the properties considered are crystal structure, defect chemistry and oxidative non-stoichiometry, surface structure and morphology. On the basis of our calculated defect model, we suggest a possible interpretation of the photoemission spectra of Sb-doped SrSnO3.
引用
收藏
页码:2057 / 2063
页数:7
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