DFT studies of selective oxidation of propene on the MoO3(010) surface

Literature Information

Publication Date 2021-01-07
DOI 10.1039/D0CP03732J
Impact Factor 3.676
Authors

Min Yan


View Original

Abstract

Selective oxidation of propene to acrolein and acrylic acid has been applied in industry for many years. In this work, the density functional theory plus U (DFT+U) method was performed to study the hydrogen abstraction of propene on the MoO3(010) surface. From the most stable chemisorbed propene (di-σ propene), the allyl intermediate is difficult to produce on a perfect MoO3(010) surface because of the high barrier. In general, the barriers of the second hydrogen abstraction are much lower than those of the first one. The conclusion from our slab model calculations is consistent with the experimental results. It is found that the (3 + 2) mechanism exhibits lower barriers than the (5 + 2) mechanism. Oxygen defects facilitate the first dehydrogenation significantly, and π-allyl converts to σ-allyl favorably on defects, in agreement with a previous experimental study. The present study indicates that increasing the surface oxygen defects might be an effective way to promote the activity of MoO3 to propene oxidation.

Related Literature

Synthesis and characterization of a trigonal bipyramidal supramolecular cage based upon rhodium and platinum metal centers

Jered C. Garrison, Matthew J. Panzner, Paul D. Custer, D. Venkat Reddy, Peter L. Rinaldi, Claire A. Tessier, Wiley J. Youngs

2006-09-29 Communication

DOI: 10.1039/B608991G

Separation distance dependent fluorescence enhancement of fluorescein isothiocyanate by silver nanoparticles

Daming Cheng, Qing-Hua Xu

2006-11-14 Communication

DOI: 10.1039/B612401A

Low-temperature PROX (preferential oxidation) on novel CeO2-supported Cu-cluster catalysts under fuel-cell operating conditions

Mizuki Tada, Rajaram Bal, Xindong Mu, Rudy Coquet, Seitaro Namba, Yasuhiro Iwasawa

2007-08-31 Communication

DOI: 10.1039/B709176A

Reversible photochromism of a ferrocenylazobenzene monolayer controllable by a single green light source

Kosuke Namiki, Aiko Sakamoto, Masaki Murata, Shoko Kume, Hiroshi Nishihara

2007-10-16 Communication

DOI: 10.1039/B713107K

Characterizing the structure and dynamics of folded oligomers: Pulsed ESR studies of peptoid helices

Aaron T. Fafarman, Peter P. Borbat, Jack H. Freed, Kent Kirshenbaum

2006-12-07 Communication

DOI: 10.1039/B612198E

Cα,Cortho-Dimetalated phosphazene complexes‡

Jesús García López, Ignacio Fernández, Manuel Serrano Ruiz, Fernando López Ortiz

2007-08-28 Communication

DOI: 10.1039/B707320H

Back matter

Front/Back Matter

DOI: 10.1039/B618542H

A novel reaction of 7,7,8,8-tetracyanoquinodimethane (TCNQ): charge-transfer chromophores by [2 + 2] cycloaddition with alkynes

Milan Kivala, Corinne Boudon, Jean-Paul Gisselbrecht, Paul Seiler, Maurice Gross, François Diederich

2007-10-24 Communication

DOI: 10.1039/B713683H

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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.