Evidence for spontaneous CO2 activation on cobalt surfaces

被引：76

作者：

de la Pena O'Shea, Victor A. ^{[1
,2
]}

Gonzalez, Silvia ^{[3
,4
]}

Illas, Francesc ^{[3
,4
]}

Fierro, Jose L. G. ^{[5
]}

机构：

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

[2] Univ Barcelona, IN2UB, E-08028 Barcelona, Spain

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

[4] Univ Barcelona, IQTCUB, E-08028 Barcelona, Spain

[5] CSIC, Inst Catalisis & Petr Quim, E-28049 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 454卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.02.004

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：

Density functional calculations carried out for the interaction of CO2 with the low index faces of Co(fcc) using periodic slab models predict that the interaction is structure sensitive and that the molecular structure of CO2 on the Co( 100) and Co( 110) faces is highly distorted and reminiscent of CO2-. This is interpreted as spontaneous activation of the adsorbed molecule. These results are at variance for the interaction of CO2 on most metal surfaces, strongly suggest that Co( 100) and Co( 110) oriented surfaces of the Co( fcc) nanoparticles in supported catalysts are likely to trigger CO2 activation and hence to ease CO2 dissociation; in agreement with recent experimental observations. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：262 / 268

页数：7

共 35 条

[1] Catalysis research of relevance to carbon management: Progress, challenges, and opportunities [J].

Arakawa, H ;

Aresta, M ;

Armor, JN ;

Barteau, MA ;

Beckman, EJ ;

Bell, AT ;

Bercaw, JE ;

Creutz, C ;

Dinjus, E ;

Dixon, DA ;

Domen, K ;

DuBois, DL ;

Eckert, J ;

Fujita, E ;

Gibson, DH ;

Goddard, WA ;

Goodman, DW ;

Keller, J ;

Kubas, GJ ;

Kung, HH ;

Lyons, JE ;

Manzer, LE ;

Marks, TJ ;

Morokuma, K ;

Nicholas, KM ;

Periana, R ;

Que, L ;

Rostrup-Nielson, J ;

Sachtler, WMH ;

Schmidt, LD ;

Sen, A ;

Somorjai, GA ;

Stair, PC ;

Stults, BR ;

Tumas, W .

CHEMICAL REVIEWS, 2001, 101 (04) :953-996

[2] PARTIAL OXIDATION OF METHANE TO SYNTHESIS GAS-USING CARBON-DIOXIDE [J].

ASHCROFT, AT ;

CHEETHAM, AK ;

GREEN, MLH ;

VERNON, PDF .

NATURE, 1991, 352 (6332) :225-226

[3] ADSORPTION AND REACTION OF CO2 AND CO2/O COADSORPTION ON NI(110) - ANGLE RESOLVED PHOTOEMISSION (ARUPS) AND ELECTRON-ENERGY LOSS (HREELS) STUDIES [J].

BARTOS, B ;

FREUND, HJ ;

KUHLENBECK, H ;

NEUMANN, M ;

LINDNER, H ;

MULLER, K .

SURFACE SCIENCE, 1987, 179 (01) :59-89

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] SOLAR FUELS [J].

BOLTON, JR .

SCIENCE, 1978, 202 (4369) :705-711

[6] Carbon-free dry reforming of methane to syngas over NdCoO3 perovskite-type mixed metal oxide catalyst [J].

Choudhary, VR ;

Mondal, KC ;

Mamman, AS ;

Joshi, UA .

CATALYSIS LETTERS, 2005, 100 (3-4) :271-276

[7] Acceleration of global warming due to carbon-cycle feedbacks in a coupled climate model [J].

Cox, PM ;

Betts, RA ;

Jones, CD ;

Spall, SA ;

Totterdell, IJ .

NATURE, 2000, 408 (6809) :184-187

[8] Fischer-Tropsch synthesis on mono- and bimetallic Co and Fe catalysts in fixed-bed and slurry reactors [J].

de la Pena O'Shea, V. A. ;

Alvarez-Galvan, M. C. ;

Campos-Martin, J. M. ;

Fierro, J. L. G. .

APPLIED CATALYSIS A-GENERAL, 2007, 326 (01) :65-73

[9] Structural changes and activation treatment in a CO/SiO2 catalyst for Fischer-Tropsch synthesis [J].

de la Pena O'Shea, V. A. ;

Homs, N. ;

Fierro, J. L. G. ;

Ramirez de la Piscina, P. .

CATALYSIS TODAY, 2006, 114 (04) :422-427

[10]

Dinega DP, 1999, ANGEW CHEM INT EDIT, V38, P1788, DOI 10.1002/(SICI)1521-3773(19990614)38:12<1788::AID-ANIE1788>3.0.CO

← 1 2 3 4 →