掺杂锗烯作为锂多硫化物的锚定材料用于锂-S 电池：DFT 研究

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials Letters Pub Date : 2024-11-12 DOI:10.1016/j.matlet.2024.137715

Sergio L. Rosas , Brandom J. Cid , José E. Santana , Alma R. Heredia , Ivonne J. Hernández-Hernández , Álvaro Miranda

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引用次数: 0

摘要

由于锂多硫化物（LiPSs）的溶解（通常称为穿梭效应）会导致电荷容量的损失，因此锂硫电池面临着巨大的挑战。本研究利用密度泛函理论（DFT）计算和范德华修正，研究了掺硼锗烯单层（B-2DGe）的多硫化物锚定势。结果表明，B-2DGe 上的锂多硫化物吸附能介于 1.46 至 3.39 eV 之间。此外，B-2DGe 上的所有锂离子电池都表现出导电性。这些研究结果表明，B-2DGe 作为锂离子电池基底可减少穿梭效应，防止多硫化物在电极上聚集，从而提高锂离子电池的性能。

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Doped germanene as anchoring material for lithium polysulfides for Li-S batteries: A DFT study

Lithium-sulfur batteries face significant challenges due to the dissolution of lithium polysulfides (LiPSs), commonly known as the shuttle effect, which leads to a loss in charge capacity. This study uses density functional theory (DFT) calculations, with van der Waals corrections, to investigate the polysulfide anchoring potential of a boron-doped germanene monolayer (B-2DGe). The results show that the adsorption energies of LiPSs on B-2DGe range from 1.46 to 3.39 eV. Furthermore, all LiPSs on B-2DGe exhibit conductive behavior. These findings suggest that B-2DGe, as a LiPS substrate, reduces the shuttle effect and prevents polysulfide agglomeration at electrodes, improving the performance of Li-S batteries.

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来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive