Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

被引：107

作者：

Jones, Glenn ^{[1
]}

Studt, Felix ^{[1
,2
]}

Abild-Pedersen, Frank ^{[1
,2
]}

Norskov, Jens K. ^{[1
,2
,3
]}

Bligaard, Thomas ^{[1
]}

机构：

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

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

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

来源：

CHEMICAL ENGINEERING SCIENCE | 2011年 / 66卷 / 24期

关键词：

Adsorption; Catalysis; Computational chemistry; Reaction engineering; Selectivity; DENSITY-FUNCTIONAL THEORY; BOND-ORDER-CONSERVATION; ALLOY CATALYSTS; CHEMISORPTION; HYDROGEN; SCIENCE;

D O I：

10.1016/j.ces.2011.02.050

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Using density functional theory calculations we show that the adsorption energies for C2Hx-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH(x)-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfaces. A number of potential applications are discussed. We apply the model to the dehydrogenation of ethane over pure transition metal catalysts. Comparison with the corresponding full density functional theory calculations shows excellent agreement. (C) 2011 Elsevier Ltd. All rights reserved.

引用

页码：6318 / 6323

页数：6

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