National Institute of Technology Rourkela

राष्ट्रीय प्रौद्योगिकी संस्थान राउरकेला

ଜାତୀୟ ପ୍ରଯୁକ୍ତି ପ୍ରତିଷ୍ଠାନ ରାଉରକେଲା

An Institute of National Importance

Seminar Details

Seminar Title:
In-Silico Investigations on the Structure, Dynamics and Solvation Properties of Efficient Magnesium Electrolytes
Seminar Type:
Registration Seminar
Department:
Chemistry
Speaker Name:
Sashmita Nayak ( Rollno : 921cy5002)
Speaker Type:
Student
Venue:
Chemistry Department Seminar Room
Date and Time:
20 Aug 2025 10:30 AM
Contact:
Madhurima Jana
Abstract:

Magnesium-ion batteries offer several advantages over other metal-ion systems. Magnesium is earth-abundant, low-cost, and environmentally benign, addressing resource and sustainability concerns associated with lithium and cobalt-based chemistries. Its bivalent nature enables the transfer of two electrons per ion, potentially delivering higher volumetric energy densityFurthermore, Mg²⁺ exhibits a relatively high melting point and stability, making it suitable for long-cycle, high-temperature applications. These attributes position magnesium-ion batteries as a promising next-generation energy storage technology. While extensive research has focused on electrode and electrolyte materials, the electrolyte salt is equally critical in determining battery efficiency, stability, and ion transport. In this work, we designed and computationally evaluated magnesium salts incorporating &ndashCN and &ndashH functional groups to make organic heterocyclic-based superhalogen anions as a part of electrolyte salt for potential use in magnesium-ion batteries. Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations have been employed to determine key electronic and structural parameters. The &ndashCN substitution markedly enhances electron affinity and binding strength, indicating improved redox stability compared to &ndashH analogues. Among the different heterocyclic halogen-based candidates, Mg[C₄BN(CN)₅]₂ demonstrated the most favorable superhalogen characteristics, with binding energies on par with commercial Mg salts. These results provide valuable guidelines for the rational design of next-generation magnesium electrolyte salts for multivalent battery technologies.