A computational study of CO oxidation reactions on metal impurities in graphene divacancies

Literature Information

Publication Date 2017-12-15
DOI 10.1039/C7CP07397F
Impact Factor 3.676
Authors

Yanan Tang, Weiguang Chen, Zigang Shen, Chenggang Li, Dongwei Ma, Xianqi Dai


View Original

Abstract

Based on the density functional theory calculations, the formation geometry, electronic properties, and catalytic activity of metal impurities in divacancy graphene (M-DG, M = Mo, Fe, Co, and Ni) were systematically investigated. It has been found that the reactive gases have different stabilities on M-DG substrates, and these quite stable substrates exhibit high catalytic activity for CO oxidation by comparing the traditional Eley–Rideal (ER) and Langmuir–Hinshelwood (LH), as well as the new termolecular ER (TER) mechanisms. For the Co-DG substrate, the coadsorption of O2 and CO as a starting step is an energetically more favorable process, whereas the dissociation reaction of O2 molecules on Mo-DG substrate has a much smaller energy barrier, and the generation of atomic oxygen is active for CO oxidation. These results indicate that the varied adsorption behaviors of reactive gases on M-DG substrates can determine the catalytic pathways and energy barriers, which give us insight into the surface reactivity of graphene–metal composite catalysis in energy-related devices.

Related Literature

Mechanistic studies on the bromate–1,4-cyclohexanedione–ferroin oscillatory system

István Szalai, Krisztina Kurin-Csörgei, Miklós Orbán

2002-03-13 Paper

DOI: 10.1039/B109388F

Rotational conformers of m-methoxybenzyl radical in a supersonic jet

Kosaku Sakeda, Tadashi Suzuki, Yoshihisa Matsushita, Teijiro Ichimura

2002-04-18 Paper

DOI: 10.1039/B111406A

Covalently bound CdTe nanocrystals

Kathrin Hoppe, Ekkehard Geidel, Horst Weller, Alexander Eychmüller

2002-04-09 Communication

DOI: 10.1039/B201219G

Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers

David Delaere, Minh Tho Nguyen, Luc G. Vanquickenborne

2002-03-22 Paper

DOI: 10.1039/B109008A

The C19H39OH–C20H41OH system: Experimental phase diagram and thermodynamic modelling

L. Ventolà, T. Calvet, M. A. Cuevas-Diarte, D. Mondieig, H. A. J. Oonk

2002-04-17 Paper

DOI: 10.1039/B111635E

Formation of Liesegang patterns in an electric field

2002-03-14 Paper

DOI: 10.1039/B109835G

Electrochemistry of the aqueous ceric/cerous redox couple at conductive diamond and gold electrodes

Sergio Ferro, Achille De Battisti

2002-04-05 Paper

DOI: 10.1039/B109931K

Propagating fronts in periodic precipitation systems with redissolution

2002-03-14 Invited Article

DOI: 10.1039/B109278M

You might also like

Compound Q&A

What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?

When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...

40716-16-34-Methyl-6-(trifluor...
Compound Q&A

What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?

4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...

405058-00-64-(3,5-Difluoropheny...
Compound Q&A

How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?

5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...

338982-07-35-{[4-(Trifluorometh...
Compound Q&A

What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?

The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...

6317-57-34-Benzylaniline hydr...
Compound Q&A

Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?

[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...

871329-58-7[3-(Diethylsulfamoyl...
Compound Q&A

What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?

3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...

115929-62-93-Bromo-2,5-dimethox...
Compound Q&A

What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?

N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...

915922-67-7N-Methyl-1-(5-methyl...
Compound Q&A

What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?

This compound is primarily used in the pharmaceutical industry for the synthesis...

24828-96-4Carbamic acid, N-[(5...
Compound Q&A

How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?

2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...

1298101-47-92-Methyl-2-propanyl ...
Compound Q&A

What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?

Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...

367-33-9Ethyl 2-bromo-4,4,4-...

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.