The mechanism of thiophene oxidation on metal-free two-dimensional hexagonal boron nitride

Literature Information

Publication Date 2019-09-18
DOI 10.1039/C9CP03758F
Impact Factor 3.676
Authors

Naixia Lv, Linghao Sun, Linlin Chen, Yujun Li, Jinrui Zhang, Peiwen Wu, Hongping Li, Wenshuai Zhu, Huaming Li


View Original

Abstract

Hexagonal boron nitride (h-BN) as an outstanding catalyst has been applied in oxidative desulfurization (ODS). In order to increase its catalytic performance, deep insight into the catalytic mechanism is urgent. In this work, DFT calculations were carried out to explore thiophene oxidation on the h-BN surface sites, involving the perfect and zigzag B, zigzag N, and armchair edge sites, and B- or N-monovacancy site. The calculated results show that O2 is easily activated on defect sites such as the edge sites and N-vacancy sites. For the thiophene oxidation mechanism, our results show that the zigzag N edge site is the most favorable active site, followed by the armchair and zigzag B edge sites. For the vacancy sites, although they are active for O2 dissociation, the dissociated O is trapped in the vacancy site, and they are not active for eventual sulfone formation.

Related Literature

Composition space of PtIrPdRhRu high entropy alloy nanoparticles synthesized by solvothermal reactions

Andreas Dueholm Bertelsen, Alexander Reinhardt Hansen, Nils Lau Nyborg Broge, Aref Mamakhel, Martin Bondesgaard, Bo Brummerstedt Iversen

2022-10-14 Communication

DOI: 10.1039/D2CC04827B

Performance enhancement of a self-biased n-ZnO microwire/p-GaN heterojunction ultraviolet photodetector incorporating Ag nanowires

Yulan Xie, Peng Wan, Mingming Jiang, Yang Liu, Daning Shi, Caixia Kan

2022-09-21 Paper

DOI: 10.1039/D2CE01084D

Highly-oxidised, sulfur-rich, mixed-valence vanadium(iv/v) complexes

Michelle K. Taylor, David J. Evans, Charles G. Young

2006-09-05 Communication

DOI: 10.1039/B610036H

Back cover

2023-02-08 Cover

DOI: 10.1039/D3SC90028B

Fluorescent probe: complexation of Fe3+with the myo-inositol 1,2,3-trisphosphate motif

David Mansell, Nicholas Rattray, Laura L. Etchells, Carl H. Schwalbe, Alexander J. Blake, Elena V. Bichenkova, Richard A. Bryce, Christopher J. Barker, Alvaro Díaz, Carlos Kremer, Sally Freeman

2008-09-29 Communication

DOI: 10.1039/B809238A

Cocatalyst engineering to weaken the charge screening effect over Au–Bi4Ti3O12 for piezocatalytic pure water splitting

Rui Lei, Xianzhi Fu, Naxin Chen, Yifeng Chen, Wenhui Feng, Ping Liu

2022-11-08 Paper

DOI: 10.1039/D2CY01422J

Low quantum efficiency of μ-oxo iron bisporphyrin photocatalysts explained with femtosecond M-edge XANES

Kori M. Sye, Clare A. Leahy, Josh Vura-Weis

2022-09-02 Paper

DOI: 10.1039/D2CY01081J

An autocatalytic CO hydrogenation approach for the fabrication of stable Fe-based superhydrophobic surfaces

Yingying Xue, Shengyang Duan, Zihao Liu, Miaomiao Cui, Zhanghui Xiong, Zengchen Liu, Jiangang Chen

2022-07-04 Communication

DOI: 10.1039/D2CC03113B

MOF/COF hybrids as next generation materials for energy and biomedical applications

Cigdem Altintas, Ilknur Erucar, Seda Keskin

2022-10-14 Highlight

DOI: 10.1039/D2CE01296K

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.