{"title":"Moiré bilayer MoS2 as a next-generation sodium-ion battery anode: A DFT analysis","authors":"V. Shivani , S. Sriram","doi":"10.1016/j.matlet.2025.138605","DOIUrl":null,"url":null,"abstract":"<div><div>This study identifies Moiré Bilayer MoS<sub>2</sub> (mBL-MoS<sub>2</sub>) as a viable anode for sodium-ion batteries (SIBs). The structure demonstrates a favorable formation energy of –49.54 meV, with thermodynamic stability during Na-ion incorporation. With a low intercalation energy of –2.38 eV mBL-MoS<sub>2</sub> exhibits an ultra-low diffusion barrier energy of 0.0214 eV, which facilitates rapid ion transport with an optimal open-circuit voltage (OCV) of 2.38 V. Sodium ions preferentially adsorb at sulfur sites, with a high theoretical specific capacity of 167.5 mAh/g for single Na<sup>+</sup> insertion. Additionally, the enhanced electronic conductivity further substantiates the potential of mBL-MoS<sub>2</sub> as a high-performance anode material.</div></div>","PeriodicalId":384,"journal":{"name":"Materials Letters","volume":"393 ","pages":"Article 138605"},"PeriodicalIF":2.7000,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Letters","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0167577X25006342","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
This study identifies Moiré Bilayer MoS2 (mBL-MoS2) as a viable anode for sodium-ion batteries (SIBs). The structure demonstrates a favorable formation energy of –49.54 meV, with thermodynamic stability during Na-ion incorporation. With a low intercalation energy of –2.38 eV mBL-MoS2 exhibits an ultra-low diffusion barrier energy of 0.0214 eV, which facilitates rapid ion transport with an optimal open-circuit voltage (OCV) of 2.38 V. Sodium ions preferentially adsorb at sulfur sites, with a high theoretical specific capacity of 167.5 mAh/g for single Na+ insertion. Additionally, the enhanced electronic conductivity further substantiates the potential of mBL-MoS2 as a high-performance anode material.
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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