Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanged ZSM-5

Yamadaya, Michiyuki; Himei, Hiroaki; Kanougi, Tomonori; Oumi, Yasunori; Kubo, Momoji; Stirling, András; Vetrivel, R.; Brocławik, Ewa; Miyamoto, Akira

doi:10.1016/s0167-2991(97)80790-2

Cited by 9 publications

(2 citation statements)

References 28 publications

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“…The environmental pollution caused by nitric oxides (NO x ) contained in exhaust gases from diesel or lean-burn engines of mobile sources is a serious problem of global significance that urgently needs to be solved . Cation exchanged zeolites play a key role in this process. − Yamadaya et al has performed a systematic study on NO adsorption on cation exchanged zeolites. They observe that the NO molecule interacts with zeolite framework through the nitrogen atom of the NO molecule.…”

Section: Resultsmentioning

confidence: 99%

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Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework

Chatterjee¹,

Iwasaki²,

Ebina³

1999

J. Phys. Chem. A

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The activity of different interacting heteroatomic molecules such as CO2, CO, CH4, NO, NO2, NH3, and H2O along with the zeolite framework is investigated using a range of reactive indexes using density functional theory (DFT). From the values of the local softness and the charge on the hydrogen atom of the bridging hydroxyl, used as the first approximation to the local hardness, it is concluded that the acidities of the zeolite-type model systems, used in the calculations, are dependent on several characteristics which are of importance within the framework of the hard and soft acids and bases (HSAB) principle. We investigated the local softness of the interacting species, namely, CO2, CO, CH4, NO, NO2, NH3, and H2O, to compare their affinity with the zeolite framework cluster models. The recently proposed local hard−soft acid−base principle characterizes the reactive centers of two systems on the basis of equal local softness. We validate the proposition by considering the interaction between systems with different global softness, which further paves the way for proposing a novel qualitative scale “reactivity index” in comparing the activity of reactant species interacting with the zeolite framework. The results were compared with interaction energy calculations using DFT to validate the proposition. The result shows good agreement with the reactivity index scale for heterotomic molecules where the interaction is through the most nucleophilic atoms for CH4, CO2, CO, NH3, and H2O and the results differ for multisite interaction observed in the case of NO2 and NO. The proposed order of activity in terms of both methodologies is CH4 < CO2 < NH3 < H2O < CO.

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Section: Resultsmentioning

confidence: 99%

“…Now, in case of NO 2 it has been predicted theoretically for a cation exchanged zeolite that NO 2 remains at the spin center of the system where the metal reached a stable tetracoordinated state . NO 2 shows more activation than the NO molecule.…”

Section: Resultsmentioning

confidence: 99%

Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework

Chatterjee¹,

Iwasaki²,

Ebina³

1999

J. Phys. Chem. A

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Combinatorial Computational Chemistry Approach in the Design of New Catalysts and Functional Materials

et al. 2004

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Integrated computational chemistry system for catalysts design

et al. 1999

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AbstracL The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels Is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational Interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to Investigate the structure and cata|ytic properties of solid surfaces Including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of Integrated computer simulation system to solve the problems in a variety of targets of Industrial and academic Importance.

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Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanged ZSM-5

Cited by 9 publications

References 28 publications

Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework

Reactivity Index Scale for Interaction of Heteroatomic Molecules with Zeolite Framework

Combinatorial Computational Chemistry Approach in the Design of New Catalysts and Functional Materials

Integrated computational chemistry system for catalysts design

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