Modeling of hydrogen and hydroxylgroup migration on graphene
Literature Information
Density functional calculations of optimized geometries for the migration of single hydrogen and hydroxyl groups on graphene are performed. It is shown that the migration energy barrier for the hydroxyl group is three times larger than for hydrogen. The crucial role of supercell size for the values of the migration barriers is discussed. The paired migration of hydrogen and hydroxyl groups has also been examined. It could be concluded that hydroxyl group based magnetism is rather stable in contrast with unstable hydrogen based magnetism of functionalized graphene. The role of water in the migration of hydroxyl groups is also discussed, with the results of the calculations predicting that the presence of water weakens the covalent bonds and makes these groups more fluid. Increasing the number of water molecules associated with hydroxyl groups provides an increase of the migration energy.
Related Literature
Advances toward the effective use of block copolymers as organic photovoltaic active layers
V. D. Mitchell, D. J. Jones
DOI: 10.1039/C7PY01878A
Concentration-directed morphological evolution of boronate ester-based dynamic covalent nanoparticles: a facile approach for size and shape control
Jinfeng Ma, Liandong Deng
DOI: 10.1039/C7PY02021J
Methacrylate-ended polypeptides and polypeptoids for antimicrobial and antifouling coatings
Qiang Gao, Peng Li, Hongyang Zhao, Yashao Chen, Liu Jiang
DOI: 10.1039/C7PY01495C
Functional hydrophobic and hetero-grafted block comb polymers via a combination of spontaneous zwitterionic copolymerisation and redox-initiated RAFT polymerisation
Ayaat Mohamed Mahmoud
DOI: 10.1039/C7PY01912B
The enhanced adsorption of cadmium on hydrous aluminium(III) hydroxide by ethylenediaminetetraacetate
Michael G. Burnett, Christopher Hardacre, James M. Mallon, Heather J. Mawhinney, R. Mark Ormerod
DOI: 10.1039/A909612D
“Greener” and modular synthesis of triazine-based conjugated porous polymers via direct arylation polymerization: structure–function relationship and photocatalytic application
Hassan Bohra, Peizhou Li, Cangjie Yang, Yanli Zhao, Mingfeng Wang
DOI: 10.1039/C8PY00025E
In situ spectroelectrochemical studies of the fluorescence of 5-substituted indole trimer films
Peter Jennings, Anita C. Jones, Andrew R. Mount
DOI: 10.1039/A909088F
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.














![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)