Universality in heterogeneous catalysis

被引:1127
作者
Norskov, JK
Bligaard, T
Logadottir, A
Bahn, S
Hansen, LB
Bollinger, M
Bengaard, H
Hammer, B
Sljivancanin, Z
Mavrikakis, M
Xu, Y
Dahl, S
Jacobsen, CJH
机构
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark
[2] Aarhus Univ, Inst Phys & Astron, DK-8000 Aarhus C, Denmark
[3] Univ Wisconsin, Dept Chem Engn, Madison, WI 53706 USA
[4] Haldor Topsoe Res Labs, DK-2800 Lyngby, Denmark
关键词
D O I
10.1006/jcat.2002.3615
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
Based on an extensive set of density functional theory calculations it is shown that for a class of catalytic reactions there is a universal, reactant independent relation between the reaction activation energy and the stability of reaction intermediates. This leads directly to a universal relationship between adsorption energies and catalytic activity, which is used to pinpoint what it is that determines the best catalyst for a given reaction. The universality principle rationalizes a number of known facts about catalysts and points to new ways of improving them. (C) 2002 Elsevier Science (USA).
引用
收藏
页码:275 / 278
页数:4
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