Active site and mechanism of the selective catalytic reduction of NO by NH3 over V2O5: A periodic first-principles study

Literature Information

Publication Date 2000-08-15
DOI 10.1039/B003838P
Impact Factor 3.676
Authors

Xilin Yin, Huanmei Han, Akira Miyamoto


View Original

Abstract

Periodic first-principles density functional (DFT) calculations have been performed to give an understanding of the active site and mechanism for the selective catalytic reduction (SCR) of NO by NH3 over V2O5 in the presence of gaseous oxygen. Two synergetic functional groups, i.e. dual vanadium sites, have been found on the V2O5(010) surface: the hydroxy group (V–OH) containing vanadyl oxygen for the formation of NH4+ species, and the VO group for the activation of the NH4+ formed. The results have revealed that NH3 is adsorbed preferentially on the Brönsted acid, and the NO hardly combines with the surface lattice oxygens to form NO2, but rather gaseous NO interacts with the pre-adsorbed NH4+ species to release N2 and H2O. This study suggests that the catalytic process of the SCR reaction follows an Eley–Rideal type mechanism.

Related Literature

2D silver nanocrystal ordering modulated by various substrates and revealed using oxygen plasma treatment

Emilie Klecha, Imad Arfaoui, Johannes Richardi, Dorothée Ingert, Marie-Paule Pileni

2010-12-17 Paper

DOI: 10.1039/C0CP01237H

Mapping the frontier electronic structures of triphenylamine based organic dyes at TiO2 interfaces

Maria Hahlin, Michael Odelius, Martin Magnuson, Erik M. J. Johansson, Stefan Plogmaker, Daniel P. Hagberg, Licheng Sun, Hans Siegbahn, Håkan Rensmo

2010-12-20 Paper

DOI: 10.1039/C0CP01491E

The ab initio calculation of molecular electric, magnetic and geometric properties

Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud, Andreas J. Thorvaldsen

2010-12-22 Perspective

DOI: 10.1039/C0CP01647K

Conversion of methanol over 10-ring zeolites with differing volumes at channel intersections: comparison of TNU-9, IM-5, ZSM-11 and ZSM-5

Francesca Bleken, Wegard Skistad, Katia Barbera, Marina Kustova, Silvia Bordiga, Pablo Beato, Karl Petter Lillerud, Stian Svelle, Unni Olsbye

2010-12-10 Paper

DOI: 10.1039/C0CP01982H

Capture and dissociation in the complex-forming CH+H2 → CH2+H, CH+H2 reactions

Miguel González, Amaia Saracibar, Ernesto Garcia

2011-01-06 Paper

DOI: 10.1039/C0CP01188F

Long distance energy transfer in a polymer matrix doped with a perylenedye

Franziska Fennel, Stefan Lochbrunner

2011-01-06 Paper

DOI: 10.1039/C0CP01211D

Which mechanism operates in the electron-transfer process at liquid/liquid interfaces?

Min Zhou, Shiyu Gan, Lijie Zhong, Xiandui Dong, Li Niu

2010-12-13 Paper

DOI: 10.1039/C0CP01692F

Electronic interactions within composites of polyanilines formed under acidic and alkaline conditions. Conductivity, ESR, Raman, UV-vis and fluorescence studies

L. Dennany, P. C. Innis, S. T. McGovern, G. G. Wallace, Robert J. Forster

2011-01-04 Paper

DOI: 10.1039/C0CP00699H

Molecular organization of hydrophobic molecules and co-adsorbed water in SBA-15 ordered mesoporous silica material

Randy Mellaerts, Maarten B. J. Roeffaers, Kristof Houthoofd, Michiel Van Speybroeck, Gert De Cremer, Jasper A. G. Jammaer, Guy Van den Mooter, Patrick Augustijns, Johan Hofkens, Johan A. Martens

2010-12-10 Paper

DOI: 10.1039/C0CP01640C

Back cover

Front/Back Matter

DOI: 10.1039/C1CP90015C

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.