Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles study
Literature Information
Juan Cui, Lei Li, Hao Lu, D. Y. Li, M. F. Yan
We studied the adsorption of carbon on (100), (010) and (001) surfaces of alloyed cementite (Fe2MC with M = Cr, Mn, Mo, Ni and V), in comparison with that of cementite (Fe3C), to predict the catalytic effect of the element-doped cementite on diamond-like carbon (DLC) growth through first-principles analysis. The adsorption of carbon on the alloyed cementite surface is related to its surface stability. The more stable a surface, the weaker its adsorption capability. Mn, Mo, Cr or V alloyed cementite have a higher adsorption energy than unalloyed cementite. A correlation has also been found between the adsorption and the transferred charge based on Bader charge analysis. Among all the types of doped cementite under study, Fe2NiC possesses the strongest catalytic activity for DLC growth based on the formation energy of diamond carbon. Doping cementite with the appropriate elements provides a promising means to improve the catalytic activity of Fe3C for effective DLC growth.
Related Literature
Polypeptoids with tunable cloud point temperatures synthesized from N-substituted glycine N-thiocarboxyanhydrides
Xinfeng Tao, Jianwei Du, Youxiang Wang, Jun Ling
DOI: 10.1039/C5PY00191A
DFT investigations on the ring-opening polymerization of substituted cyclic carbonates catalyzed by zinc-{β-diketiminate} complexes
Iker del Rosal, Pierre Brignou, Sophie M. Guillaume, Jean-François Carpentier, Laurent Maron
DOI: 10.1039/C5PY00313J
“Old” chemistry in a new context: photocleavable 2-oxoacetate-containing latex dispersions and core–shell microcapsules for the controlled release of volatile compounds
Marine Charlon, Alain Trachsel, Nicolas Paret, Laurence Frascotti, Damien L. Berthier, Andreas Herrmann
DOI: 10.1039/C5PY00162E
Direct functionalization of Kevlar® with copolymers containing sulfonyl nitrenes
Jeremy Yatvin, Shalli A. Sherman, Shaun F. Filocamo, Jason Locklin
DOI: 10.1039/C5PY00090D
Avoiding compositional drift during the RAFT copolymerization of N-(2-hydroxypropyl)methacrylamide and N-acryloxysuccinimide: towards uniform platforms for post-polymerization modification
John Moraes, Ioana-Maria Simionca, Hedi Ketari, Harm-Anton Klok
DOI: 10.1039/C5PY00253B
Cyclic polymers based on UV-induced strain promoted azide–alkyne cycloaddition reaction
Peng Sun, Qingquan Tang, Zhenpeng Wang, Yuming Zhao, Ke Zhang
DOI: 10.1039/C5PY00416K
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
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.










![3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure 3-[(4-Nitrobenzyl)oxy]-3-oxopropanoic Acid structure](https://static.chemtradehub.com/structs/773/77359-11-6-0d04.webp)



