Propene epoxidation with O2 or H2–O2 mixtures over silver catalysts: theoretical insights into the role of the particle size

Literature Information

Publication Date 2014-08-14
DOI 10.1039/C4CP02198C
Impact Factor 3.676
Authors

M. Boronat, A. Pulido, P. Concepción, A. Corma


View Original

Abstract

The adsorption and dissociation of molecular O2 over silver extended surfaces, nanoparticles and clusters of different size, as well as the reaction between adsorbed O2 and H2 to form less nucleophilic hydroperoxide groups have been investigated by means of periodic DFT calculations. Hydroperoxide formation from O2 and H2 is in all systems kinetically favoured over O2 dissociation, which becomes energetically forbidden on small planar clusters. The nature and reactivity towards propene of all oxygen species present on silver, including adsorbed molecular O2, atomic O, and hydroperoxide groups, have been theoretically explored. Formation of the oxametallacycle intermediate involved in propene epoxidation is energetically accessible on subnanometric three-dimensional silver nanoparticles, but competitive pathways leading to hydrogen abstraction and allyl formation always involve lower activation barriers. Theoretical findings have been experimentally confirmed by Raman spectroscopy of O2 adsorption and catalytic testing of planar and three dimensional silver clusters.

Related Literature

A catenane consisting of a large ring threaded through both cyclic units of a handcuff-like compound

Julien Frey, Tomáš Kraus, Valérie Heitz, Jean-Pierre Sauvage

2005-09-23 Communication

DOI: 10.1039/B509745B

Back cover

Front/Back Matter

DOI: 10.1039/B605546J

Easy access to the family of thiazole N-oxides using HOF·CH3CN

Elizabeta Amir, Shlomo Rozen

2006-04-25 Communication

DOI: 10.1039/B602594C

An azido–metal–isonicotinate complex showing long-range ordered ferromagnetic interaction: synthesis, structure and magnetic properties

Yong-Fei Zeng, Fu-Chen Liu, Jiong-Peng Zhao, Shuang Cai, Xian-He Bu, Joan Ribas

2006-04-24 Communication

DOI: 10.1039/B601311B

Back matter

Front/Back Matter

DOI: 10.1039/B606935P

Non-catalytic and template-free growth of aligned CdS nanowires exhibiting high field emission current densities

Yi-Feng Lin, Yung-Jung Hsu, Shih-Yuan Lu, Sheng-Chin Kung

2006-05-02 Communication

DOI: 10.1039/B604309G

PAMAM dendrimers for efficient siRNA delivery and potent gene silencing

Jiehua Zhou, Nadia Hafdi, Jean-Paul Behr, Patrick Erbacher

2006-05-10 Communication

DOI: 10.1039/B601381C

Achiral benzophenoneligand–rhodium complex with chiral diamine activator for high enantiocontrol in asymmetric transfer hydrogenation

Koichi Mikami, Kazuki Wakabayashi, Yukinori Yusa, Kohsuke Aikawa

2006-05-03 Communication

DOI: 10.1039/B517585B

Fatigue-resistant photochromic dithienylethenes by controlling the oxidation state

Yong-Chul Jeong, Dae Gyu Park, Eunkyoung Kim, Kwang-Hyun Ahn, Sung Ik Yang

2006-03-21 Communication

DOI: 10.1039/B600754F

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.