Combinatorial computational chemistry approach to the design of deNOx catalysts

被引：34

作者：

Yajima, K ^{[1
]}

Ueda, Y ^{[1
]}

Tsuruya, H ^{[1
]}

Kanougi, T ^{[1
]}

Oumi, Y ^{[1
]}

Ammal, SSC ^{[1
]}

Takami, S ^{[1
]}

Kubo, M ^{[1
]}

Miyamoto, A ^{[1
]}

机构：

[1] Tohoku Univ, Grad Sch Engn, Dept Chem Mat, Sendai, Miyagi 9808579, Japan

来源：

APPLIED CATALYSIS A-GENERAL | 2000年 / 194卷

关键词：

combinatorial chemistry; computational chemistry; NOx; ZSM-5; adsorption;

D O I：

10.1016/S0926-860X(99)00366-X

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：

Combinatorial chemistry is an efficient technique for the synthesis and screening of a large number of compounds. Recently, we introduced the combinatorial approach to computational chemistry for catalyst design and proposed a new method called 'combinatorial computational chemistry'. In the present study, we have:applied this combinatorial computational chemistry approach to the design of deNO(x) catalysts. Various ion-exchanged ZSM-5 are candidates as catalysts for the removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen. Here, we describe the screening of the exchange cations in ion-exchanged ZSM-5 which are strong against poisons. We investigated the adsorption energies of NO and water on various ion-exchanged ZSM-5 catalysts. Cu+, Ag+, Au+, Fe2+, Co2+, Ni2+, Pd2+, Pt2+, Cr3+, Fe3+, Ir3+ and Tl3+ were found to have high resistance to water molecules during the deNO(x) reaction. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：183 / 191

页数：9

共 28 条

[1] CATALYTIC REDUCTION OF NITROGEN-OXIDES WITH METHANE IN THE PRESENCE OF EXCESS OXYGEN - A REVIEW [J].

ARMOR, JN .

CATALYSIS TODAY, 1995, 26 (02) :147-158

[2] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[3] A CLASS OF COBALT OXIDE MAGNETORESISTANCE MATERIALS DISCOVERED WITH COMBINATORIAL SYNTHESIS [J].

BRICENO, G ;

CHANG, HY ;

SUN, XD ;

SCHULTZ, PG ;

XIANG, XD .

SCIENCE, 1995, 270 (5234) :273-275

[4] A combinatorial approach to the discovery and optimization of luminescent materials [J].

Danielson, E ;

Golden, JH ;

McFarland, EW ;

Reaves, CM ;

Weinberg, WH ;

Wu, XD .

NATURE, 1997, 389 (6654) :944-948

[5] NON-EMPIRICAL QUANTUM CHEMICAL STUDY OF THE SITING AND PAIRING OF ALUMINUM IN THE MFI FRAMEWORK [J].

DEROUANE, EG ;

FRIPIAT, JG .

ZEOLITES, 1985, 5 (03) :165-172

[6]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[7] FeZSM-5: A durable SCR catalyst for NOx removal from combustion streams [J].

Feng, XB ;

Hall, WK .

JOURNAL OF CATALYSIS, 1997, 166 (02) :368-376

[8] STUDY OF THE ACTIVITY OF GA-ZSM-5 IN THE DE-NOX PROCESS BY A COMBINATION OF QUANTUM-CHEMISTRY, MOLECULAR-DYNAMICS, AND COMPUTER-GRAPHICS METHODS [J].

HIMEI, H ;

YAMADAYA, M ;

KUBO, M ;

VETRIVEL, R ;

BROCLAWIK, E ;

MIYAMOTO, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (33) :12461-12465

[9] Highly selective reduction of NO in excess oxygen through the intermediate addition of reductant between oxidation and reduction catalysts [J].

Iwamoto, M ;

Zengyo, T ;

Hernandez, AM .

RESEARCH ON CHEMICAL INTERMEDIATES, 1998, 24 (02) :115-122

[10] NOVEL CATALYTIC DECOMPOSITION AND REDUCTION OF NO [J].

IWAMOTO, M ;

YAHIRO, H .

CATALYSIS TODAY, 1994, 22 (01) :5-18

← 1 2 3 →