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Structural Motifs for Modeling Sulfur‐Poly(acrylonitrile) Composite Materials in Sulfur‐Lithium Batteries
Author(s) -
Zhu Tianwei,
Mueller Jonathan E.,
Hanauer Matthias,
Sauter Ulrich,
Jacob Timo
Publication year - 2017
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201700428
Subject(s) - sulfur , acrylonitrile , density functional theory , composite number , materials science , molecule , chemical physics , chemistry , computational chemistry , composite material , polymer , organic chemistry , copolymer , metallurgy
Key structural motifs of cyclized‐poly(acrylonitrile) (PAN) and sulfur/PAN composite (SPAN) are identified and their energies are evaluated using density functional theory (DFT). Energetically favorable structural motifs are utilized to design smaller representative molecular models of both PAN and SPAN for in‐depth investigations. A zig‐zag configuration with multiple kink sites is energetically favorable for PAN materials, with the carbon kink site being the most reactive site. To form SPAN, sulfur binds to this kink site, resulting in structures typically containing S=C double bonds at kink sites and S chains that bridge between neighboring PAN fragments. It is found that the formation of large sulfur rings is possible because they are flexible enough to accommodate their length to the shape of the PAN fragment.