Universal transition state scaling relations for (de)hydrogenation over transition metals

被引：391

作者：

Wang, S. ^{[1
]}

Petzold, V. ^{[1
]}

Tripkovic, V. ^{[1
]}

Kleis, J. ^{[1
]}

Howalt, J. G. ^{[1
,2
]}

Skulason, E. ^{[1
,3
]}

Fernandez, E. M. ^{[1
]}

Hvolbaek, B. ^{[1
]}

Jones, G. ^{[1
]}

Toftelund, A. ^{[1
]}

Falsig, H. ^{[1
]}

Bjorketun, M. ^{[1
]}

Studt, F. ^{[4
]}

Abild-Pedersen, F. ^{[4
]}

Rossmeisl, J. ^{[1
]}

Norskov, J. K. ^{[4
,5
]}

Bligaard, T. ^{[1
]}

机构：

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

[2] Tech Univ Denmark, Riso Natl Lab Sustainable Energy, Mat Res Div, DK-4000 Roskilde, Denmark

[3] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland

[4] SUNCAT Ctr Interface Sci & Catalysis, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA

[5] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 46期

关键词：

DENSITY-FUNCTIONAL THEORY; EVANS-POLANYI RELATION; SURFACE-CHEMISTRY; AMMONIA-SYNTHESIS; CO DISSOCIATION; HYDROGENATION; TRENDS; IDENTIFICATION; REACTIVITY; CATALYSIS;

D O I：

10.1039/c1cp20547a

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：

We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.

引用

页码：20760 / 20765

页数：6

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