Session: 18-01: Advanced Materials for Sustainability

Paper Number: 155194

155194 - Computational Insights Into Llzo and Tantalum-Based Solid-State Electrolytes for High-Efficiency Energy Storage 

Abstract: 

This study evaluates the mobility of electrons in lithium lanthanum zirconium oxide (LLZO, Li7La3Zr2O12) and a tantalum-doped composite, aiming to develop solid-state electrolytes for advanced energy storage systems using Density Functional Theory (DFT). LLZO is recognized as an efficient lithium-based garnet electrolyte due to its exceptional ionic conductivity, thermal stability, and electrochemical performance. Incorporating tantalum into LLZO enhances its mechanical and thermal properties and structural stability. These improvements are essential for maintaining sustained ionic transport and mechanical integrity. We will utilize DFT to assess the electrochemical performance and mechanical properties of the LLZO-tantalum composite. The addition of tantalum improves the ion diffusion pathways and accelerates ionic conduction in LLZO while preserving mechanical stability. This study specifically examines the effects of tantalum doping on LLZO under various conditions, revealing improvements in stability that are vital for practical applications. Furthermore, this research analyzes the structural, electrochemical, and mechanical properties of different materials to assess the effectiveness and reliability of energy storage solutions for renewable energy. The ultimate goal is to enhance the efficiency and reliability of these energy storage systems, thereby facilitating the integration of renewable energy sources and the development of sustainable technologies.

Keywords: Electron Mobility, Lithium Lanthanum Zirconium Oxide (LLZO), Tantalum Doping, Solid-State Electrolytes, Density Functional Theory (DFT), Energy Storage Systems

Presenting Author: Rajib Nandee Dhaka University of Engineering and Technology

Presenting Author Biography: Rajib Nandee is an accomplished professional in advanced manufacturing and materials science, with a particular focus on nanotechnology and energy storage solutions. His expertise spans a wide range of cutting-edge fields, including graphene, borophene, MXenes, hydrogen storage, and nanocomposites. With a PhD from Dhaka University of Engineering & Technology (DUET), his research contributions are extensive, including the fabrication of graphene materials with larger energy bandgaps for enhanced semiconductor properties. Rajib has a strong background in experimental design, having developed several specialized devices such as planetary ball mills, microbial fuel cells, and electrospinning machines. His work, under the mentorship of Prof. Dr. Mohammad Asaduzzaman Chowdhury, has directly contributed to the advancement of sustainable energy and nanomaterial applications.

Beyond his research, Rajib's career in industry is equally impressive, where he has held senior leadership positions at leading organizations such as NR Group and Esquire Group. As the Head of Utility & Maintenance, he has overseen large-scale engineering operations, leading initiatives to optimize energy consumption, improve operational efficiency, and align with decarbonization goals. His strategic expertise in maintenance programs, coupled with his proficiency in various design software and programming languages, makes him a well-rounded engineer dedicated to driving innovation in both academia and industry. Rajib is also a member of renowned professional bodies such as the American Society of Mechanical Engineers (ASME) and the Association of Energy Engineers (AEE).