Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study

Literature Information

Publication Date 2016-09-19
DOI 10.1039/C6CP04719J
Impact Factor 3.676
Authors

Antonius P. J. Jansen, Ravi Agrawal, Leonardo Spanu


View Original

Abstract

We have built a lattice gas model for cobalt–carbon interaction to investigate the thermodynamics and kinetics of carbon deposition on Co(0001) surfaces. The formation of carbon structures on cobalt is considered to be one of the causes of deactivation of a cobalt Fischer–Tropsch (FT) catalyst. The formation of graphene – the most thermodynamically stable phase under FT conditions – is kinetically inhibited during the first 30 hours of exposure of the surface to carbon, while the build-up of surface carbide is the fastest reaction. Our simulations clearly show that the kinetics of carbon deposition is the result of two competing effects: a fast subsurface diffusion and a slower surface diffusion to form a carbon–carbon bond.

Related Literature

Is it possible for short peptide composed of positively- and negatively-charged “hydrophilic” amino acid residue-clusters to form metastable “hydrophobic” packing?

Hiroshi Nishigami, Ryu-ichiro Terada, Hiori Kino, Kazuhiko Yamasaki, Masaru Tateno

2019-02-22 Paper

DOI: 10.1039/C9CP00103D

Ionic conductivity of deep eutectic solvents: the role of orientational dynamics and glassy freezing

Daniel Reuter, Catharina Binder, Peter Lunkenheimer, Alois Loidl

2019-02-26 Paper

DOI: 10.1039/C9CP00742C

Influence of the average molar mass of poly(N-vinylpyrrolidone) on the dimensions and conductivity of silver nanowires

Franziska Eichler, Nelli Weiß, Ludwig Bormann, Dhriti S. Ghosh, Jannick M. Sonntag

2019-03-13 Paper

DOI: 10.1039/C9CP00680J

Front cover

Cover

DOI: 10.1039/C9CP90130B

Multi-scale modeling of early-stage morphology in solution-processed polycrystalline thin films

David L. Patrick, Cyrus Schaaf, Robell Morehouse, Brad L. Johnson

2019-04-15 Paper

DOI: 10.1039/C9CP01238A

Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections

Subhasish Mallick, Amit Kumar, Pradeep Kumar

2019-02-27 Paper

DOI: 10.1039/C8CP07536K

Effect of particle packing and density on shock response in ordered arrays of Ni + Al nanoparticles

Yongnan Xiong, Xiaofan Li, Shifang Xiao, Huiqiu Deng, Bowen Huang, Wenjun Zhu, Wangyu Hu

2019-01-05 Paper

DOI: 10.1039/C8CP06497K

A deconvolution protocol of the mechanical relaxation spectrum to identify and quantify individual polymer feature contributions to self-healing

Vincenzo Montano, Stephen J. Picken, Sybrand van der Zwaag, Santiago J. Garcia

2019-04-23 Paper

DOI: 10.1039/C9CP00417C

Strain-induced indirect-to-direct bandgap transition in an np-type LaAlO3/SrTiO3(110) superlattice

L. Wang, W. Pan, W. X. Hu, D. Y. Sun

2019-03-08 Paper

DOI: 10.1039/C8CP07761D

You might also like

Compound Q&A

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...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

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...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

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...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

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...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

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...

63148-64-1Formvar(R)
Compound Q&A

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...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

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...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

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...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

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...

66735-01-13-(4-Bromophenyl)-2-...

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.