Catalysis from first principles

被引：0

作者：

Norskov, JK ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

来源：

REACTION KINETICS AND THE DEVELOPMENT OF CATALYTIC PROCESSES | 1999年 / 122卷

关键词：

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Recent progress in the theoretical description of elementary reactions on transition metal surfaces is discussed. Calculations based on density functional theory and a non-local description of exchange and correlation effects can now be used to predict changes in reactivity from one system to the next. On the basis of the calculations, models can be developed elucidating the "electronic factor" in catalysis.

引用

页码：3 / 10

页数：8