金属五pbn单层锂硫电池的锚定性能

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2025-06-24 DOI:10.1016/j.flatc.2025.100895

Nicolas F. Martins , Warda Elaggoune , José. A.S. Laranjeira , Yusuf Zuntu Abdullahi , Julio R. Sambrano

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引用次数: 0

摘要

减轻多硫化锂（LiPSs）诱导的穿梭效应是提高锂硫电池性能的关键。在这项研究中，我们采用密度泛函理论（DFT）来研究金属五边形PBN （penta-PBN）单层作为S8和Li2Sx物种（x = 1,2,4,6,8）的锚定材料的适用性。五pbn表面对LiPSs表现出较强的吸附作用，结合能范围为- 0.74 ~ - 5.21 eV，且电荷转移明显，特别是Li2S8 （- 0.821e）和Li2S6 (- 0.883e)，表明其具有化学吸附作用。态密度（DOS）分析证实，五pbn在吸附时保持其金属特性，确保连续的电子传递。此外，微推弹性带（NEB）计算显示Li和Li2S的低扩散势垒，突出了优异的离子迁移率。这些结果强调了penta-PBN作为下一代锂离子电池阴极的强大锚定平台的前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Anchoring performance of metallic penta-PBN monolayer in lithium–sulfur (Li–S) batteries

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Anchoring performance of metallic penta-PBN monolayer in lithium–sulfur (Li–S) batteries

Mitigating the shuttle effect induced by lithium polysulfides (LiPSs) is essential for improving the performance of lithium–sulfur (Li–S) batteries. In this study, we employ density functional theory (DFT) to investigate the suitability of a metallic pentagonal PBN (penta-PBN) monolayer as an anchoring material for S

_{8}

and Li

_{2}

_{x}

species (x = 1, 2, 4, 6, 8). The penta-PBN surface exhibits strong adsorption toward LiPSs, with binding energies ranging from −0.74 to −5.21 eV, and notable charge transfer, particularly for Li

_{2}

_{8}

(−0.821e) and Li

_{2}

_{6}

(−0.883e), indicative of chemisorption. Density of states (DOS) analysis confirms that penta-PBN retains its metallic character upon adsorption, ensuring continuous electron transport. Furthermore, nudged elastic band (NEB) calculations reveal low diffusion barriers for Li and Li

_{2}

S, highlighting excellent ionic mobility. These results underscore the promise of penta-PBN as a robust anchoring platform for next-generation Li–S battery cathodes.

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)