Thermodynamics and kinetics of carbon deposits on cobalt: a combined density functional theory and kinetic Monte Carlo study
Literature Information
Antonius P. J. Jansen, Ravi Agrawal, Leonardo Spanu
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.
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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.










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