CO2 reduction catalysis by tunable square-planar transition-metal complexes: a theoretical investigation using nitrogen-substituted carbon nanotube models
Literature Information
Yu-Te Chan, Ming-Kang Tsai
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
Magnetism-tuning strategies for graphene oxide based on magnetic oligoacene oxide patches model
Yanjie Wen, Chia-Liang Yen, Linyin Yan, Hirohiko Kono, Sheng-Hsien Lin, Yong-Chien Ling
DOI: 10.1039/C7CP06405E
Alkaline-earth (Be, Mg and Ca) bonds at the origin of huge acidity enhancements
M. Merced Montero-Campillo, Pablo Sanz, Otilia Mó, Manuel Yáñez, Ibon Alkorta, José Elguero
DOI: 10.1039/C7CP07891A
Dynamic tailoring of electromagnetic behaviors of graphene plasmonic oligomers by local chemical potential
Junbo Ren, Wangqing Wang, Weibin Qiu, Pingping Qiu, Zeyu Wang, Zhili Lin, Jia-Xian Wang
DOI: 10.1039/C8CP01281D
Thermal stability of trihexyl(tetradecyl)phosphonium chloride
Arne Van den Bossche, Jan Luyten, Harald Oosterhof, Jan Fransaer, Koen Binnemans
DOI: 10.1039/C7CP08556G
Effect of PCL end-groups on the self-assembly process of Pluronic in aqueous media
Natalie Gjerde, Kaizheng Zhu, Bo Nyström, Kenneth D. Knudsen
DOI: 10.1039/C7CP07240F
Modified MXene: promising electrode materials for constructing Ohmic contacts with MoS2 for electronic device applications
Pei Zhao, Hao Jin, Xingshuai Lv, Baibiao Huang, Yandong Ma, Ying Dai
DOI: 10.1039/C8CP02300J
Solvation of alcohols in ionic liquids – understanding the effect of the anion and cation
Inês C. M. Vaz, Margarida Bastos, Carlos E. S. Bernardes, José N. Canongia Lopes, Luís M. N. B. F. Santos
DOI: 10.1039/C7CP07525A
Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer
Yang Hong, Ming Gang Ju, Jingchao Zhang, Xiao Cheng Zeng
DOI: 10.1039/C7CP06874C
Protonation state and fine structure of the active site determine the reactivity of dehydratase: hydration and isomerization of β-myrcene catalyzed by linalool dehydratase/isomerase from Castellaniella defragrans
Xiya Wang, Hao Su, Rutao Liu, Yongjun Liu
DOI: 10.1039/C8CP02362J
Flue gas adsorption on periodic mesoporous phenylene-silica: a DFT approach
Mirtha A. O. Lourenço, Paula Ferreira, José R. B. Gomes
DOI: 10.1039/C8CP02589D
You might also like
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...
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...
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 ...
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...
Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?
Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...
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...
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) ...
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...
What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?
Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...
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...
Source Journal
Physical Chemistry Chemical Physics

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.











![N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure](https://static.chemtradehub.com/structs/201/201484-50-6-c2fc.webp)
![Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate structure Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate structure](https://static.chemtradehub.com/structs/137/1373423-53-0-496a.webp)

