Welcome to Week 3 of my hands-on simulation series using Materials Square!
This week, we shift our focus to 2D materials and investigate how lithium atoms adsorb on layered MoS₂ surfaces—a crucial step for designing next-gen anode materials in lithium-ion batteries.
Lab.3 Topic: Adsorption Energies of Li Atoms for Different Coverage
How many lithium atoms can we realistically store on a 2D layered surface?
In this lab, we explore the effect of Li atom coverage on adsorption energy, revealing insights into capacity and thermodynamic stability of layered host materials like MoS₂.
Learning Objectives
Build and optimize a 2H-MoS₂ layer
Simulate Li atom adsorption on the surface
Evaluate adsorption energy for various Li coverages (2, 4, 8, 16, and 32 Li atoms)
Interpret energy trends to assess storage performance
Simulation Workflow
- Create and relax the primitive MoS₂ cell
- Generate a supercell with optimized lattice constants
- Calculate total energy of: The clean MoS₂ surface, Isolated Li atom, Li/MoS₂ adsorption structures at different coverages
- Run geometry optimization and compute adsorption energies
Estimated Cost: 360 CPU hours ($90)
Material: Li/MoS₂ layer
Engine: Quantum ESPRESSO on Materials Square
Results Snapshot :
As coverage increases, adsorption energy first increases then slightly decreases, indicating saturation behavior and interatomic interaction effects.
Stay tuned next week for [Lab.4] Li diffusion activation barrier on the surface, where we take our study of surface kinetics even further!
Download Material Here : https://drive.google.com/file/d/1Js1g3RWcXxrDZ2BRi37vUiLmNVVcAK2W/view?usp=sharing
Drop a comment or message us if you’d like the input files or step-by-step guide!
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