CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models

Literature Information

Publication Date 2017-10-18
DOI 10.1039/C7CP06024F
Impact Factor 3.676
Authors

Yu-Te Chan, Ming-Kang Tsai


View Original

Abstract

In this work, using density functional theory, we have characterized the CO2 reduction capabilities of a series of nine transition-metal-chelated nitrogen-substituted carbon nanotube models (TM-4N2v-CNT). Each of the chelated models consists of a four-N-substituted and one vacancy framework to mimic square planar homogeneous catalysts, and is coordinated to Fe, Ru, Os, Co, Rh, Ir, Ni, Pt or Cu. The results are further investigated to search for the possible electrochemical intermediates along the CO2 reduction pathway. We’ve found that all of the tested elements are predicted to favor the hydrogen evolution reaction over CO2 reduction energetically (with the exception of Cu), and that only Group 8 elements are predicted to bind CO effectively and other cases prefer HCOOH formation. The observed CO binding preference could be rationalized via ligand field theory based on the molecular orbitals of the square planar complexes. With a suitable applied voltage to stabilize all of the adsorbed CO intermediates, Ru and Os are predicted to produce CH4, whereas Fe is predicted to produce CH3OH. Increasing the curvature of the CNT could reduce the required potential in the potential-determining step substantially. However, the predicted catalytic sequence is subject to only the selection of a metal center.

Related Literature

A neutral self-assembled coordination cage organized for inclusion of aromatic guests

Amir H. Mahmoudkhani, Adrien P. Côté, George K. H. Shimizu

2004-10-15 Communication

DOI: 10.1039/B412325E

Direct intramolecular arylation of unactivated arenes: application to the synthesis of aporphine alkaloids

Marc Lafrance, Nicole Blaquière, Keith Fagnou

2004-10-25 Communication

DOI: 10.1039/B410394G

Chiral self-dimerization of vanadium complexes on a SiO2 surface: the first heterogeneous catalyst for asymmetric 2-naphthol coupling

Mizuki Tada, Toshiaki Taniike, Lakshmi M. Kantam, Yasuhiro Iwasawa

2004-10-04 Communication

DOI: 10.1039/B410307F

Modified micro-space using self-organized nanoparticles for reduction of methylene blue

Xianying Li, Hongzhi Wang, Kouzou Inoue, Masato Uehara, Hiroyuki Nakamura, Masaya Miyazaki, Eiichi Abe, Hideaki Maeda

2003-03-18 Communication

DOI: 10.1039/B300765K

Total synthesis of (+)-belactosin A

Alan Armstrong, James N. Scutt

2004-01-27 Communication

DOI: 10.1039/B316142K

Ensemble hybridisation – a new method for exploring sequence dependent fluorescence of dye–nucleic acid conjugates

Olaf Köhler, Dilip Venkatrao Jarikote, Oliver Seitz

2004-10-14 Communication

DOI: 10.1039/B411877D

Selective growth of a less stable polymorph of 2-iodo-4-nitroaniline on a self-assembled monolayer template

Rupa Hiremath, Stephen W. Varney, Jennifer A. Swift

2004-10-15 Communication

DOI: 10.1039/B411649F

A novel {Fei–Feii–Feii–Fei} iron thiolate carbonyl assembly which electrocatalyses hydrogen evolution

Cédric Tard, Xiaoming Liu, David L. Hughes, Christopher J. Pickett

2004-11-11 Communication

DOI: 10.1039/B411559G

Fabrication of a stable inorganic–organic hybrid multilayer film with uniform and dense inorganic nanoparticle deposition

Xurong Xu, Joong Tark Han, Kilwon Cho

2003-03-18 Communication

DOI: 10.1039/B300581J

Synthesis of novel starburst and dendritic polyhedral oligosilsesquioxanes

Kenji Wada, Naoki Watanabe, Koichi Yamada, Teruyuki Kondo, Take-aki Mitsudo

2004-11-29 Communication

DOI: 10.1039/B413921F

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

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 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.