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journal article·2025-05Open access

Lithium Storage Mechanisms and Electrochemical Behavior of a Molybdenum Disulfide Nanoparticle Anode

Xintong Li, Wei Hao, Hua Wang, Tianyi Li, Dimitrios Trikkaliotis, Xinwei Zhou, Dewen Hou, Kai Chang, Ahmed M. Hashem, Yuzi Liu, Zhenzhen Yang, Saichao Cao, Gyeong Hwang, George Z. Kyzas, Shengfeng Yang, C. Buddie Mullins, Christian M. Julien, Likun Zhu

ENERGY & ENVIRONMENTAL MATERIALS· Volume 8· Issue 3
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Source abstract

Abstract

This study investigates the electrochemical behavior of molybdenum disulfide (MoS2) as an anode in Li‐ion batteries, focusing on the extra capacity phenomenon. Employing advanced characterization methods such as in situ and ex situ X‐ray diffraction, Raman spectroscopy, X‐ray photoelectron spectroscopy, and transmission electron microscopy, the research unravels the complex structural and chemical evolution of MoS2 throughout its cycling. A key discovery is the identification of a unique Li intercalation mechanism in MoS2, leading to the formation of reversible LixMoS2 phases that contribute to the extra capacity of the MoS2 electrode. Density function theory calculations suggest the potential for overlithiation in MoS2, predicting Li5MoS2 as the most energetically favorable phase within the lithiation–delithiation process. Additionally, the formation of a Li‐rich phase on the surface of Li4MoS2 is considered energetically advantageous. After the first discharge, the battery system engages in two main reactions. One involves operation as a Li‐sulfur battery within the carbonate electrolyte, and the other is the reversible intercalation and deintercalation of Li in LixMoS2. The latter reaction contributes to the extra capacity of the battery. The incorporation of reduced graphene oxide as a conductive additive in MoS2 electrodes notably improves their rate capability and cycling stability.
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Research context

Energy storageNanomaterials

OpenAlex topics: Advancements in Battery Materials · Advanced Battery Materials and Technologies · MXene and MAX Phase Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Mechanical and Energy Engineering Indiana University Purdue University Indianapolis Indianapolis IN 46202 USA

Department of Electrical Engineering Shanghai Jiao Tong University Shanghai 200240 China

Department of Chemical Engineering University of Texas at Austin Austin TX 78712 USA

Department of Chemistry University of Texas at Austin Austin TX 78712 USA

School of Mechanical Engineering Purdue University West Lafayette IN 47907 USA

Advanced Photon Source Argonne National Laboratory Lemont IL 60439 USA

Hephaestus Laboratory, School of Chemistry, Faculty of Sciences Democritus University of Thrace GR‐65404 Kavala Greece

Center for Nanoscale Materials Argonne National Laboratory Lemont IL 60439 USA

Inorganic Chemistry Department National Research Centre 33 El Bohouth St. (former El Tahrir St.) Dokki‐Giza 12622 Egypt

Chemical Sciences and Engineering Division Argonne National Laboratory 9700 S Cass Ave Lemont IL 60439 USA

Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai 201210 China

Institut de Minéralogie, de Physique des Matériaux et Cosmologie (IMPMC) Sorbonne Université, UMR‐CNRS 7590 4 Place Jussieu 75752 Paris France

Funding

National Academy of Sciences of Armenia · United States Agency for International Development

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