Research Areas
Research Areas
Metal Ion Battery:
Our main goal is to understand the limitations of Li ion battery and exploration of other types of batteries such as Na, K, Ca, Mg, Zn ion battery.
DFT and Molecular Dynamics simulation can help us to understand the fundamental things such as reversibility, phase change, O2 formation, SEI and dendrite formation, red-ox mechanism of electrode materials etc., during the ion intercalation and de-intercalation. This MD simulation and DFT simulation for large scale materials are really difficult and time consuming. Currently we are looking to use various ML potential such as CHGNet as optimization and MD simulation tool which will take very less time compared with high level of accuracy.
For large scale material screening, we utilize various ML tools for predicting material properties. Currently various model of Crystal Graph Neural Network are in great demand for the accurate prediction of materials properties. Prediction of novel structure with chemical knowledge and sense is one of the complicated task that we are looking forward. Utilization of GAN in a correct way could be one of the solution for the task.
Data mining from literature using Natural Language processing (NLP) is another important techneques that help us to mitigate the data scarcity problem.
Pymatgen and ASE are great helpers to make our life easy to solve this issue along with VASP and other software. Thanks to many researchers and developers who develop new models and upload them in the Github so that others can use that and contribute in the scientific community.
Metal Sulfur Battery:
In metal sulfur battery, we mainly focus on the shuttle effect and sluggish kinetic issue. We try to screen suitable sulfur host cathode materials with optimum adsorption energy and Gibbs free energy.
We explore different types of 2D materials such as MXenes, MBenes etc. With the help of Machine Learning we can screen thousand of materials and screen out the the materials with best interest for metal-sulfur battery.
The work in Li-S and Al-S batteries.