Bronsted-Evans-Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

被引：67

作者：

Vines, Francesc ^{[1
,2
]}

Vojvodic, Aleksandra ^{[3
,4
]}

Abild-Pedersen, Frank ^{[3
]}

Illas, Francesc ^{[1
,2
]}

机构：

[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[2] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, E-08028 Barcelona, Spain

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

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 08期

关键词：

DENSITY-FUNCTIONAL THEORY; GAS-SHIFT REACTION; HYDROGENATION REACTIONS; ELECTRONIC-STRUCTURE; DISSOCIATION; DEHYDROGENATION; ADSORPTION; OXYGEN; ACTIVATION; MECHANISM;

D O I：

10.1021/jp312671z

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：

The splitting of O-2 on transition metal, transition metal carbide, and transition metal oxide surfaces is analyzed in the framework of Bronsted-Evans-Polanyi (BEP) relationships. It is shown that these hold for all three types of substrates, thus giving support to the idea of universality behind these useful relationships. Moreover, comparison of the BEP relationships for the three substrates suggests a significantly higher catalytic activity on metal carbides and rutile metal oxides.

引用

页码：4168 / 4171

页数：4

共 39 条

[1] An object-oriented scripting interface to a legacy electronic structure code [J].

Bahn, SR ;

Jacobsen, KW .

COMPUTING IN SCIENCE & ENGINEERING, 2002, 4 (03) :56-66

[2] The Bronsted-Evans-Polanyi relation and the volcano curve in heterogeneous catalysis [J].

Bligaard, T ;

Norskov, JK ;

Dahl, S ;

Matthiesen, J ;

Christensen, CH ;

Sehested, J .

JOURNAL OF CATALYSIS, 2004, 224 (01) :206-217

[3] Acid and basic catalysis [J].

Bronsted, JN .

CHEMICAL REVIEWS, 1928, 5 (03) :231-338

[4] PROBING ENSEMBLE EFFECTS IN SURFACE-REACTIONS .1. SITE-SIZE REQUIREMENTS FOR THE DEHYDROGENATION OF CYCLIC HYDROCARBONS ON PT(111) REVEALED BY BISMUTH SITE BLOCKING [J].

CAMPBELL, CT ;

CAMPBELL, JM ;

DALTON, PJ ;

HENN, FC ;

RODRIGUEZ, JA ;

SEIMANIDES, SG .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (02) :806-814

[5] The importance of hydrogen's potential-energy surface and the strength of the forming R-H bond in surface hydrogenation reactions -: art. no. 044705 [J].

Crawford, P ;

Hu, P .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (04)

[6] Insights into the Staggered Nature of Hydrogenation Reactivity over the 4d Transition Metals [J].

Crawford, Paul ;

McAllister, Bronagh ;

Hu, P. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (13) :5222-5227

[7] Inertia and driving force of chemical reactions. [J].

Evans, MG ;

Polanyi, M .

TRANSACTIONS OF THE FARADAY SOCIETY, 1938, 34 (01) :0011-0023

[8] Descriptors controlling the catalytic activity of metallic surfaces toward water splitting [J].

Fajin, Jose L. C. ;

Cordeiro, M. Natalia D. S. ;

Illas, Francesc ;

Gomes, Jose R. B. .

JOURNAL OF CATALYSIS, 2010, 276 (01) :92-100

[9] Trends in the catalytic CO oxidation activity of nanoparticles [J].

Falsig, Hanne ;

Hvolbaek, Britt ;

Kristensen, Iben S. ;

Jiang, Tao ;

Bligaard, Thomas ;

Christensen, Claus H. ;

Norskov, Jens K. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (26) :4835-4839

[10] On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support [J].

Florez, Elizabeth ;

Gomez, Tatiana ;

Rodriguez, Jose A. ;

Illas, Francesc .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (15) :6865-6871

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