Dissociation of CO2 on rhodium nanoclusters (Rh13) in various structures supported on unzipped graphene oxide – a DFT study

Literature Information

Publication Date 2015-03-24
DOI 10.1039/C5CP01121C
Impact Factor 3.676
Authors

Chun-Chih Chang, Jia-Jen Ho


View Original

Abstract

The catalytic activity of rhodium nanoclusters (Rh13) on unzipped graphene oxide (Rh13/UGO) has been investigated for comparison with Rh13 nanoclusters and Rh(111) surfaces. The binding energy of Rh atoms on UGO is less than the cohesive energy (−5.75 eV) of bulk Rh, indicating that the Rh atoms adsorbed on UGO tend to collect into clusters. We systematically calculated the adsorption energies of CO2 on Rh13 nanoclusters in various stable shapes on unzipped graphene oxide; Rh13-Ih/UGO had the highest energy (where the Ih represents icosahedral shape), −1.18 eV, with the C–O bond being elongated from 1.17 to 1.29 Å; the barrier to dissociation of CO2 on Rh13-Ih/UGO is, accordingly, the smallest (Ea = 0.45 eV), indicating that Rh13-Ih/UGO might act as an effective material to adsorb and activate the scission of the C–O bond of CO2. The calculated data required to support all evidence of this result, including the electronic distribution and the density of states, are provided.

Related Literature

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation

Bohayra Mortazavi, Alireza Ostadhossein, Timon Rabczuk, Adri C. T. van Duin

2016-08-01 Paper

DOI: 10.1039/C6CP03612K

Water adsorption and O-defect formation on Fe2O3(0001) surfaces

Roman Ovcharenko, Elena Voloshina, Joachim Sauer

2016-08-31 Paper

DOI: 10.1039/C6CP05313K

Performance enhancement of organic photovoltaic devices enabled by Au nanoarrows inducing surface plasmonic resonance effect

Zhiqi Li, Xinyuan Zhang, Zhihui Zhang, Chunyu Liu, Liang Shen, Wenbin Guo, Shengping Ruan

2016-08-03 Paper

DOI: 10.1039/C6CP04302J

Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene

Xiao Wang, Jay Agarwal, Henry F. Schaefer III

2016-08-09 Paper

DOI: 10.1039/C6CP03513B

Local environment of metal ions in phthalocyanines: K-edge X-ray absorption spectra

F. d'Acapito, M. Pedio

2016-07-28 Paper

DOI: 10.1039/C6CP04022E

Probing protein adsorption on a nanoparticle surface using second harmonic light scattering

A. Das, A. Chakrabarti, P. K. Das

2016-08-03 Paper

DOI: 10.1039/C6CP02196D

Rutile to anatase phase transition induced by N doping in highly oriented TiO2 films

Gopinathan Sankar, Gregory Kia Liang Goh, Robert G. Palgrave

2016-08-12 Paper

DOI: 10.1039/C6CP04003A

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study

Siwar Chibani, Mouheb Chebbi, Sébastien Lebègue, Laurent Cantrel, Michael Badawi

2016-08-19 Paper

DOI: 10.1039/C6CP05015H

The influence of LiH on the rehydrogenation behavior of halide free rare earth (RE) borohydrides (RE = Pr, Er)

Michael Heere, Seyed Hosein Payandeh GharibDoust, Christoph Frommen, Magnus H. Sørby, Torben R. Jensen, Bjørn C. Hauback

2016-08-12 Paper

DOI: 10.1039/C6CP04523E

You might also like

Compound Q&A

Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?

2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?

(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?

While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?

The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?

Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?

(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?

The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...

74228-83-4(beta,beta,2,3,4,5,6...

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.