A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

Date

2015-03-01

Author

Tezsevin, Ilker
Onay, Deniz
FELLAH, MEHMET FERDİ
Önal, Işık

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

147
views

0
downloads

In this theoretical work sequential adsorption of H-2 and O-2 on a Ag (7) (+) cluster surface is first studied and Ag (7) (+) H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic charged silver nano cluster simulates small Ag crystals experimentally detected on gamma-Al2O3 support. For NO reduction, three different mechanisms and intermediate steps of these mechanisms reported in experimental literature are examined. Energy profiles, activation barriers and transition states of the reaction steps involved are studied. Some intermediate steps turned out to have high activation barriers. Hence a combined mechanism selected from the favorable steps found in these three mechanisms is proposed. By using this combined mechanism, reduction of NO to N-2 is achieved.

Subject Keywords

NO, Support effect, Nano cluster, Ag catalyst, HC-SCR, DFT

URI

https://hdl.handle.net/11511/31007

Journal

CATALYSIS LETTERS

DOI

https://doi.org/10.1007/s10562-014-1475-2

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

A DFT study on CO oxidation on Pd-4 and Rh-4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce(0.75)Z(r0.25)O(2) supports for TWC applications Gerceker, Duygu; Önal, Işık (2013-11-15) CO oxidation reaction mechanisms and energetics are examined on adsorbed Pd-4 and Rh-4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce0.75Zr0.25 O-2 support structures using DFT methods. Activation barriers and TS structures are computed with CI-NEB method. On cluster adsorbed systems, Zr affects CO binding position and O-2 adsorption mode. Energetically, formation of two CO2 molecules without barrier and surface regeneration is possible only on Pd-4-CeO2 surface. With metal atom substituted surfaces, ...
Influence of FEP nanoparticles in catalyst layer on water management and performance of PEM fuel cell with high Pt loading Avcioglu, Gokce S.; FIÇICILAR, BERKER; Eroğlu, İnci (2017-01-05) In this study, fluorinated ethylene propylene (FEP) nanoparticles were added to catalyst layer (CL) to facilitate excess water removal from the triple phase boundary in high Pt loading (1.2 mg/cm(2)) proton exchange membrane fuel cell (PEMFC) electrodes. The loading of PEP in the catalyst ink was varied from zero to 30 weight percentage. High-performance electrodes for anode and cathode were prepared by ultrasonic spray coating technique with a commercial catalyst containing 70 wt. % Pt on carbon. Different...
The effects of alkali promoters on the dynamics of hydrogen chemisorption and syngas reaction kinetics on Ru/SiO2 surfaces Üner, Deniz; Pruski, M; King, TS (1997-01-01) The dynamics of chemisorbed hydrogen on unpromoted and promoted Ru/SiO2 catalysts was studied by means of single pulse and selective excitation H-1 NMR spectroscopy. Dynamic NMR studies indicated a reduced mobility of hydrogen in the presence of alkali promoters (Na and K) at high loadings (65 atomic %). On unpromoted Ru/SiO2 catalysts, the line due to hydrogen-on-metal was homogeneously broadened at pressures above 0.5 Torr H-2. Similar behavior was observed on promoted Ru/SiO2 catalyst with 66 atomic % K....
A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO](1+)-ZSM-5 Cluster Fellah, Mehmet Ferdi; Önal, Işık; van Santen, Rutger A. (2010-07-29) Density functional theory calculations were carried out in a study of the oxidation of benzene to phenol by N2O on a model (FeO)(1+)-ZSM-5 cluster: the [(SiH3)(4)AlO4(FeO)] cluster. This cluster models the reactivity of Fe3+ oxidic clusters. Results are to be compared with an earlier study (J. Phys. Chem. C 2009, 113, 15307) on a model Fe2+-ZSM-5 cluster. The true activation energies for the elementary reaction step in which phenol is produced appear to be comparable. The major difference between the two sy...
A theoretical study on the strong codimer of C-60 and Si-60, C58Si58 Türker, Burhan Lemi (2001-07-09) The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties.

Citation Formats

I. Tezsevin, D. Onay, M. F. FELLAH, and I. Önal, “A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method,” CATALYSIS LETTERS, pp. 964–970, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31007.