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Comprehensive Study of Lithium Adsorption and Diffusion on Janus Mo/WXY (X, Y = S, Se, Te) Using First-Principles and
Gracie Chaney1, Akram Ibrahim1, Fatih Ersan1,2
1Department of Physics, University of Maryland Baltimore County, 1000 Hilltop Circ., Baltimore, Maryland 21250, United States.
ACS Applied Materials & Interfaces
|July 26, 2021
Summary
Janus transition-metal dichalcogenides (TMDs) show promise as battery anodes due to efficient lithium ion diffusion and high storage capacity. These 2D materials offer advantages over graphene and regular TMDs for next-generation lithium-ion batteries.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional (2D) Janus transition-metal dichalcogenides (TMDs) possess structural asymmetry, leading to unique electronic properties distinct from their symmetric counterparts.
- Understanding the behavior of lithium (Li) adsorption and diffusion on these 2D materials is crucial for developing advanced energy storage solutions.
Purpose of the Study:
- To investigate the adsorption and diffusion of single Li atoms on regular MX2 and Janus MXY TMD structures.
- To explore the potential of Janus TMDs as anodes in lithium-ion battery applications.
- To develop a machine learning model for predicting Li adsorption energies on 2D TMDs.
Main Methods:
- First-principles calculations within density functional theory (DFT) were employed to study Li adsorption and diffusion.
- A supervised machine learning (ML) model utilizing clusterwise linear regression was developed to predict adsorption energies.
- Simulations of Li diffusion, open-circuit voltage, and storage capacity were conducted for battery anode analysis.
Main Results:
- Lithium adsorption energy and mobility vary significantly between the top and bottom surfaces of Janus TMDs.
- Janus TMDs exhibit efficient Li migration and comparable or superior performance to graphene and regular TMDs as battery anodes.
- Bilayer Janus structures demonstrate enhanced suitability for batteries due to reduced volumetric changes and higher storage capacity.
Conclusions:
- Janus TMDs, particularly MoSSe and MoSeTe, show significant potential as high-performance anode materials for Li-ion batteries.
- The developed ML model provides a universal representation for predicting adsorption energies, applicable to various 2D materials and impurities.
- Janus monolayers transition from semiconducting to metallic upon Li adsorption, enhancing anode conductivity.
Keywords:
Janus materialsadsorption energy predictiondensity functional theory (DFT)descriptor designlithium-ion batteriesmachine learningtransition-metal dichalcogenide (TMD)two-dimensional (2D) materialsMore Related Videos
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