Carbon adsorption on doped cementite surfaces for effective catalytic growth of diamond-like carbon: a first-principles study

Literature Information

Publication Date 2017-11-15
DOI 10.1039/C7CP06598A
Impact Factor 3.676
Authors

Juan Cui, Lei Li, Hao Lu, D. Y. Li, M. F. Yan


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Abstract

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.

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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.

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