Density Functional Theory Modeling of MXene Heterostructures for EV Battery Materials

Aim

Workshop Objectives

Workshop Structure

📅 Day 1: Introduction & DFT Fundamentals

• Overview of MXene materials and their significance in EV batteries
• Introduction to Density Functional Theory (DFT)
• Electronic structure and material properties prediction using DFT
• Basics of computational modeling workflow for MXene heterostructures

🛠️ Hands-on:

• Hands-on 1: Set up a basic DFT simulation environment (VASP/Quantum ESPRESSO/Gaussian)
• Hands-on 2: Run a simple MXene unit cell calculation and visualize electronic density

📅 Day 2: Advanced DFT Modeling & MXene Heterostructures

• Modeling MXene heterostructures for enhanced electrochemical properties
• Band structure, density of states (DOS), and charge distribution analysis
• Predicting intercalation potentials and ion diffusion in battery materials
• Strategies for improving EV battery performance using MXene heterostructures

🛠️ Hands-on:

• Hands-on 1: Construct and optimize a MXene heterostructure in DFT software
• Hands-on 2: Calculate and analyze band structures, DOS, and charge density maps

📅 Day 3: Application, Analysis & Optimization

• DFT-based screening of MXene materials for EV battery applications
• Energy storage capacity prediction and defect engineering
• Integrating DFT results with experimental and industry data
• Emerging trends in computational material design for next-gen EV batteries

🛠️ Hands-on:

• Hands-on 1: Simulate ion intercalation in MXene heterostructures and analyze results
• Hands-on 2: Case study – optimize heterostructure parameters for improved battery performance

🧰 Tools Covered:

• DFT Software: VASP, Quantum ESPRESSO, Gaussian
• Visualization & Analysis: VESTA, XCrySDen, Python (Matplotlib, NumPy, Pandas)
• Computational Resources: Local HPC clusters or cloud-based simulation environments

Who Should Enrol?

Important Dates

Workshop Outcomes