A general view on the reactivity of the oxygen-functionalized graphene basal plane

Literature Information

Publication Date 2016-02-01
DOI 10.1039/C5CP07612A
Impact Factor 3.676
Authors

Ana S. Dobrota, Igor A. Pašti


View Original

Abstract

In this contribution we inspect the adsorption of H, OH, Cl and Pt on oxidized graphene using DFT calculations. The introduction of epoxy and hydroxyl groups on the graphene basal plane significantly alters its chemisorption properties, which can be attributed to the deformation of the basal plane and the type and distribution of these groups. We show that a general scaling relation exists between the hydrogen binding energies and the binding energies of other investigated adsorbates, which allows for a simple probing of the reactivity of oxidized graphene with only one adsorbate. The electronic states of carbon atoms located within the 2 eV interval below the Fermi level are found to be responsible for the interaction of the basal plane with the chosen adsorbates. The number of electronic states situated in this energy interval is shown to correlate with hydrogen binding energies.

Related Literature

One-pot controlled synthesis of double thermoresponsive N-vinylcaprolactam-based copolymers with tunable LCSTs

Anthony Kermagoret, Charles-André Fustin, Maxime Bourguignon, Christophe Detrembleur, Christine Jérôme, Antoine Debuigne

2013-02-18 Paper

DOI: 10.1039/C3PY00134B

Hindrance-functionalized π-stacked polymer based on polystyrene with pendent cardo groups for organic electronics

Cheng-Rong Yin, Yuan Han, Lu Li, Shang-Hui Ye, Wei-Wei Mao, Ming-Dong Yi, Hai-Feng Ling, Ling-Hai Xie, Guang-Wei Zhang

2013-02-08 Paper

DOI: 10.1039/C3PY21154A

Polymerization of n-butyl acrylate with high concentration of a chain transfer agent (CBr4): detailed characterization and impact on branching

A. Agirre, J. I. Santos, A. Etxeberria, V. Sauerland, J. R. Leiza

2013-01-08 Paper

DOI: 10.1039/C2PY21123H

Synthesis, assembly, and cross-linking of polymeramphiphilesin situ: polyurethane–polylactide core–shell particles

Kevin P. McNamee, Louis M. Pitet, Daniel M. Knauss

2013-02-27 Paper

DOI: 10.1039/C3PY00030C

Polymerization behaviors and polymer branching structures in ATRP of monovinyl and divinyl monomers

Hongjun Yang, Xiaoqiang Xue, Bibiao Jiang, Jianhai Chen, Yang Yang, Hongting Pu, Yun Liu, Dongliang Zhang, Lizhi Kong, Guangqun Zhai

2013-04-03 Paper

DOI: 10.1039/C3PY00338H

Continuous production of iron oxide nanoparticles via fast and economical high temperature synthesis

Maximilian O. Besenhard, Alec P. LaGrow, Simone Famiani, Martina Pucciarelli, Paola Lettieri, Asterios Gavriilidis

2020-07-06 Paper

DOI: 10.1039/D0RE00078G

Fluorescence turn-on detection of DNA based on the aggregation-induced emission of conjugated poly(pyridinium salt)s

Jingfen Sun, Yan Lu, Lei Wang, Dandan Cheng, Yujiao Sun, Xianshun Zeng

2013-05-09 Paper

DOI: 10.1039/C3PY00350G

You might also like

Compound Q&A

What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?

1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...

1250113-83-71-(2,4,6-Trifluoroph...
Compound Q&A

Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?

1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...

919111-34-51-(2,4-Dimethoxybenz...
Compound Q&A

What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?

(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...

51419-51-3(7S,15R)-6β,15-Diace...
Compound Q&A

What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?

The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...

3618-04-0rac-ethyl (1r,4r)-4-...
Compound Q&A

What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?

The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...

175135-62-32-(2,4-Difluoropheno...
Compound Q&A

What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?

The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...

157-03-96-Diazo-5-oxo-L-norl...
Compound Q&A

What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?

When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...

173308-19-52-Aminoethyl-mono-am...
Compound Q&A

How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?

5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...

178488-37-45-Methylimidazo[1,2-...
Compound Q&A

Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?

There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...

4396-13-82,4,6-Trihydroxyisop...
Compound Q&A

What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?

(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...

179461-52-0(2Z)-3-(5-Fluoro-1H-...

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.