Cover Feature: Structural Motifs for Modeling Sulfur‐Poly(acrylonitrile) Composite Materials in Sulfur‐Lithium Batteries (ChemElectroChem 10/2017). Issue 10 (6th September 2017)

• Record Type: Journal Article
• Authors: Zhu, Tianwei; Mueller, Jonathan E.; Hanauer, Matthias; Sauter, Ulrich; Jacob, Timo
• Is Part Of: ChemElectroChem. Volume 4:Issue 10(2017)
• Page Start: 2424
• Page End: 2424
• Publication Date: 2017-09-06
• Subjects: conducting polymers -- density functional theory -- lithium-sulfur batteries -- structural motifs -- sulfur-polymer composites; Electrochemistry -- Periodicals; 541.37
• DOI: 10.1002/celc.201700895
• Languages: English
• ISSNs: 2196-0216

Abstract

Abstract : The Inside Cover picture illustrates key structural motifs of cyclized‐poly(acrylonitrile) (PAN) and sulfur/PAN composite (SPAN), which are identified and their energies are evaluated by using density functional theory. A zig‐zag configuration with multiple kink sites is energetically favorable for PAN materials. The most stable SPAN configurations typically contain S=C double bonds at kink and edge sites and sulfur chains that bridge between neighboring backbones. More details can be found in the Article by T. Jacob and co‐workers onpage 2494 in Issue 10, 2017 (DOI:10.1002/celc.201700428 ).