A Cu2B2 monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol

Literature Information

Publication Date 2020-04-25
DOI 10.1039/D0TA02471F
Impact Factor 12.732
Authors

Jingjing Jia, Haijun Zhang, Zhongxu Wang, Jingxiang Zhao, Zhen Zhou


View Original

Abstract

Sustainable production of high-value carbon-based fuels and chemicals through electrochemical CO reduction (COR) under mild conditions is a promising alternative to the traditional Fischer–Tropsch process that requires high energy input and large-scale reactors. However, the COR process suffers from the low activity and poor selectivity of the currently employed electrocatalysts, greatly hampering its large-scale application. Herein, by means of comprehensive swarm-intelligence structure search and first-principles computations, we identify an ideal electrocatalyst for COR, i.e., a metallic Cu2B2 monolayer with planar heptacoordinate copper and planar pentacoordinate boron. Our results reveal that the predicted Cu2B2 monolayer exhibits superior thermal and dynamic stability and holds promise for experimental realization. More importantly, this catalyst could effectively reduce CO to ethanol through the “carbene” mechanism with a low limiting potential (−0.59 V) and a small barrier for C–C coupling (0.41 eV). Our work is the first report on the as-designed electrocatalyst with planar hypercoordinate motifs for CO reduction to C2 products, which not only widens the potential application of hypercoordinate 2D materials, but also opens up a new and promising avenue for converting abundant industrial CO to value-added ethanol.

Related Literature

Gas-phase reaction of two unsaturated ketones with atomic Cl and O3: kinetics and products

Weigang Wang, Maofa Ge

2015-03-30 Paper

DOI: 10.1039/C4CP05461J

Two-dimensional electronic-vibrational spectra: modeling correlated electronic and nuclear motion

F. Terenziani, A. Painelli

2015-04-20 Paper

DOI: 10.1039/C5CP01485A

Dithiafulvalene functionalized diketopyrrolopyrrole based sensitizers for efficient hydrogen production

S. Niveditha, K. Bhanuprakash

2015-04-27 Paper

DOI: 10.1039/C5CP01777G

To π or not to π – how does methanol dock onto anisole?

Matthias Heger, Jonas Altnöder, Anja Poblotzki, Martin A. Suhm

2015-04-27 Paper

DOI: 10.1039/C5CP01545F

Improved sensitization efficiency in Er3+ ions and SnO2 nanocrystals co-doped silica thin films

Shaobing Lin, Jun Xu, Ling Xu, Kunji Chen

2015-02-16 Paper

DOI: 10.1039/C5CP00246J

Concentration effects on spontaneous and amplified emission in benzo[c]fluorenes

Karolis Kazlauskas, Gediminas Kreiza, Edvinas Radiunas, Povilas Adomėnas, Ona Adomėnienė, Karolis Karpavičius, Jonas Bucevičius, Vygintas Jankauskas, Saulius Juršėnas

2015-04-09 Paper

DOI: 10.1039/C5CP01325A

A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors

José X. Lima Neto, Umberto L. Fulco, Eudenilson L. Albuquerque, Gilberto Corso, Eveline M. Bezerra, Ewerton W. S. Caetano, Roner F. da Costa, Valder N. Freire

2015-04-13 Paper

DOI: 10.1039/C4CP05630B

Dynamics of aqueous binary glass-formers confined in MCM-41

Khalid Elamin, Helén Jansson, Jan Swenson

2015-04-20 Paper

DOI: 10.1039/C5CP00751H

You might also like

Compound Q&A

What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?

(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...

951233-61-7(5-Sulfamoyl-3-pyrid...
Compound Q&A

How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?

Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...

1942858-50-5Benzyl 2-methyl-2-(m...
Compound Q&A

What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?

When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...

209353-22-08-Fluoroquinolin-6-o...
Compound Q&A

What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?

1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...

129316-09-21,3-Dibromo-5-(2-met...
Compound Q&A

What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?

Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...

174726-87-5Ethyl 7-chloro-4-oxo...
Compound Q&A

What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?

When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...

23290-26-8Delta-7-Avenasterol
872992-20-6N-({(5R)-3-[3-Fluoro...
Compound Q&A

What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?

When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...

79099-00-62-Methyl-2-propanyl ...
Compound Q&A

What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?

N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...

65542-24-7N-Methyl-4-chloroben...
Compound Q&A

Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?

[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...

27306-90-7[2-(Dodecyloxy)ethox...

Source Journal

Journal of Materials Chemistry A

Journal of Materials Chemistry A
CiteScore: 19.5
Self-citation Rate: 4.7%
Articles per Year: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

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.