Direct catalytic decomposition of NO with Cu-ZSM-5: A DFT-ONIOM study

被引：22

作者：

Izquierdo, Rodolfo ^{[1
]}

Rodriguez, Leonardo J. ^{[1
]}

Anez, Rafael ^{[2
]}

Sierraalta, Anibal ^{[2
]}

机构：

[1] Univ Zulia, Fac Ciencias Expt, Dept Quim, LQTC, Maracaibo 4011, Venezuela

[2] Inst Venezolano Invest Cient, Ctr Quim, Lab Quim Computac, Caracas 1020A, Venezuela

来源：

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2011年 / 348卷 / 1-2期

关键词：

ONIOM; DFT; NO decomposition; Copper mononitrosyl; Cu-ZSM-5; DENSITY-FUNCTIONAL THEORY; NITROGEN-OXIDES; NITRIC-OXIDE; REDUCTION; ZEOLITE; ADSORPTION; MECHANISM; DENO(X); OXYGEN; BOND;

D O I：

10.1016/j.molcata.2011.07.018

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：

ONIOM calculations for the direct catalytic decomposition mechanism of NO2 and NO by Cu-ZSM-5 were carried out. In two layer calculations, Density Functional Theory and Universal Force Field were employed for the high and low level models, respectively. Delta H degrees and Delta G degrees evaluations were performed in order to determine the thermodynamically more favored way for catalytic decomposition of NO2 and NO. The results show that a novel copper kappa(2) mononitrosyl species (Z-Cu-2-kappa(NO)-N-2) is in equilibrium with the Z-(CuNO)-Cu-2 and Z-(CuON)-Cu-2 species. According to our results, the Z-Cu-2-kappa(NO)-N-2 species is the intermediary key of the direct catalytic decomposition mechanism of NO2 and NO by Cu-ZSM-5. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：55 / 62

页数：8

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