Clustering of metal dopants in defect sites of graphene-based materials
Literature Information
Krista G. Steenbergen, Nicola Gaston, Beate Paulus
Single-atom catalysts are promising candidates for many industrial reactions. However, making true single-atom catalysts is an experimental dilemma, due to the difficulty of keeping dopant single atoms stable at temperature and under pressure. This difficulty can lead to clustering of the metal dopant atoms in defect sites. However, the electronic and geometric structure of sub-nanoscale clusters in single-atom defects has not yet been explored. Furthermore, recent studies have proven sub-nanoscale clusters of dopants in single-atom defect sites can be equally good or better catalysts than their single-atom counterparts. Here, a comprehensive DFT study is undertaken to determine the geometric and electronic structure effects that influence clustering of noble and p-block dopants in C3- and N4-defect sites in graphene-based systems. We find that the defect site is the primary driver in determining clustering dynamics in these systems.
Recommended Journals
Related Literature
A sedimentation study of graphene oxide in aqueous solution using gradient differential centrifugation
Jing-Jing Huang, Yong J. Yuan
DOI: 10.1039/C6CP00167J
Bayesian inference of protein ensembles from SAXS data
L. D. Antonov, W. Boomsma, T. Hamelryck
DOI: 10.1039/C5CP04886A
CdSe-sensitized branched CdS hierarchical nanostructures for efficient photoelectrochemical solar hydrogen generation
Zonghu Han, Meng Wang, Xiangyan Chen, Shaohua Shen
DOI: 10.1039/C6CP00692B
Near-UV photodissociation dynamics of CH2I2
Benjamin W. Toulson, Jonathan P. Alaniz, J. Grant Hill, Craig Murray
DOI: 10.1039/C6CP01063F
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study
DOI: 10.1039/C5CP07724A
Structural analysis of bioinspired nano materials with synchrotron far IR spectroscopy
Rania S. Seoudi, Annette Dowd, Brian J. Smith, Adam Mechler
DOI: 10.1039/C6CP01355D
Designing graphene as a new frustrated Lewis pair catalyst for hydrogen activation by co-doping
Bo Li, TianFu Liu, Jian Song, Dang Sheng Su
DOI: 10.1039/C5CP07969A
Elucidation of adsorption processes at the surface of Pt(331) model electrocatalysts in acidic aqueous media
Marcus D. Pohl, Viktor Colic
DOI: 10.1039/C5CP08000B
The crystallization of metal soaps and fatty acids in oil paint model systems
Joen J. Hermans, Annelies van Loon, Piet D. Iedema
DOI: 10.1039/C6CP00487C
Understanding the electromagnetic interaction of metal organic framework reactants in aqueous solution at microwave frequencies
Juliano Katrib, Paula A. Palade, Neil R. Champness, Samuel W. Kingman
DOI: 10.1039/C5CP05426E
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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.











![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://static.chemtradehub.com/structs/943/943845-74-7-b7e5.webp)


