Effects of carbon surface topography on the electrode/electrolyte interface structure and relevance to Li–air batteries
Literature Information
S. V. Pavlov, S. A. Kislenko
This work is focused on the effect of the electrode/electrolyte interface restructuring under the variation of carbon surface topography, as one of the possible factors determining the electrochemical activity of different carbon materials in Li–air batteries. Molecular dynamics simulation was used to investigate an acetonitrile-based electrolyte in contact with the following carbon surfaces: graphene plane, single-layer graphene edge, and multi-layer graphene edge. It was shown that the surface topography strongly influences the electrolyte structure at the interface. Acetonitrile has a layered structure at the plane and the edge of graphene nanoribbons and a qualitatively different chessboard structure at the multi-layer graphene edge. It was found from the potentials of mean force that the variation of the surface topography induces the redistribution of the reactants Li+ and O2 near the surface and influences their adsorption rate. This should affect the kinetics of the oxygen reduction reaction and may explain massive deposition of discharge products on graphene edges in Li–air batteries.
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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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