Multiporous sp2-hybridized boron nitride (d-BN): stability, mechanical properties, lattice thermal conductivity and promising application in energy storage

Literature Information

Publication Date 2018-07-23
DOI 10.1039/C8CP03447H
Impact Factor 3.676
Authors

Yingxiang Cai, Li Zeng, Yu Zhang, Xuechun Xu


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Abstract

All-solid-state lithium–sulfur (Li–S) batteries offer the possibility of high theoretical energy densities and long cycle lifetime. Finding new multiporous insulating materials or wide bandgap semiconductors suitable for the transportation of Li-ions is a key problem for the application of solid state lithium–sulfur (Li–S) batteries. In this study, an sp2-hybridized multiporous boron nitride (d-BN) is found to be able to be used as a solid electrolyte or filter in Li–S batteries due to the lower energy barriers of Li-ion diffusion along its [110] direction. By means of density functional theory (DFT) calculations, it is also found that the d-BN is more stable than most reported BN polymorphs. In addition, the elastic properties, ideal tensile strength, electronic structure, lattice thermal conductivity and phonon lifetime of d-BN are also investigated.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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