Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study,Advanced Theory and Simulations

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Graphdiyne‐Based Monolayers as Promising Anchoring Materials for Lithium–Sulfur Batteries: A Theoretical Study
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-01-21 , DOI: 10.1002/adts.201900236
Imran Muhammad ₁ , Umer Younis ₁ , Huanhuan Xie ₁ , Yoshiyuki Kawazoe _{2,

3} , Qiang Sun _{1,

4}

Affiliation

High energy density, low cost, and environmental friendliness are required for modern energy‐storage technologies. The anchoring performance of newly fabricated porous triphenylene–graphdiyne (TPGDY), boron–graphdiyne (BGDY), and nitrogen–graphdiyne (NDGY–C18N6, NGDY–C24N4, and NGDY–C36N6) monolayers are studied by employing density functional theory (DFT). It is found that the porous graphdiyne‐based materials offer more space to accommodate lithium polysulfides with moderate adsorption energies and the anchoring performance changes with substrate and the size of Li2Sn molecules: BGDY has a strong chemical interaction with lithium polysulfides due to the large charge transfer as compared to others. The chemical interaction dominates in anchoring species Li2Sn with small size (n = 1, 2), whereas vdW interaction dominates for S8 and larger size Li2Sn (n = 6, 8) species. Furthermore, anchoring lithium polysulfides reduces the band gaps of the graphdiyne‐based materials and enhances the electronic conductivity. These intriguing features suggest that graphdiyne‐based porous 2D structures are promising anchoring materials for lithium–sulfur batteries.

中文翻译：

基于石墨二炔的单层膜作为锂硫电池的理想锚固材料：一项理论研究

现代储能技术要求高能量密度，低成本和环境友好。通过使用密度泛函理论（DFT）研究了新制备的多孔三亚苯基-石墨二炔（TPGDY），硼-石墨二炔（BGDY）和氮-石墨二炔（NDGY-C18N6，NGDY-C24N4和NGDY-C36N6）的锚固性能。发现基于多孔石墨二炔的材料提供了更多空间来容纳具有中等吸附能的多硫化锂，并且锚固性能随基材和Li2S n分子的大小而变化：由于电荷大，BGDY与多硫化锂具有很强的化学相互作用与他人相比转移。化学相互作用在锚固小尺寸Li2S n中起主要作用（n = 1，2），而vdW相互作用在S 8和更大尺寸的Li2S n（n = 6，8）物种中占主导地位。此外，锚定多硫化锂可减少基于石墨二炔的材料的带隙并增强电子电导率。这些有趣的特征表明，基于石墨二炔的多孔2D结构是有希望的锂硫电池锚固材料。

更新日期：2020-03-04

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