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
Abstract
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.
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
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