Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

Literature Information

Publication Date 2016-03-10
DOI 10.1039/C5CP07356A
Impact Factor 3.676
Authors

Marlies Hankel


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Abstract

We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes. The graphitic carbon nitride membrane, g-CN, is found to have a large Li storage capacity of at least 813 mA h g−1 (LiCN). However, it is also found that the Li interacts very strongly with the membrane indicating that this is most likely irreversible. According to the calculations, graphenylene or biphenylene carbon (BPC) has a storage capacity of 487 mA h g−1 (Li1.5C6) which is higher than that for graphite. We also find that Li is very mobile on these materials and does not interact as strongly with the membrane making it a more suitable anode material. Inorganic graphenylene, which is a boron nitride analog of graphenylene, shows very low binding energies, much lower than the cohesive energy of lithium, and it appears to be unsuitable as an anode material for lithium ion batteries. We discuss how charge transfer leads to the very different behaviour observed in these three similar materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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