Research

Interests and Experiences

🏁 Lithium ion Batteries

Disordered rock salt cathodes: Disordered rock salt materials are promising next generation battery materials with high theoretical capacity and energy density. We are working on understanding the structural evolution, oxygen dimer and transition metal redox processes and the effect of disorder on higher charged states to decipher the electrochemical stability of these cathode materials.

🏁 Dual-ion Batteries

Solid Electrolyte Interphase: The evolution of solid electrolyte interphase (SEI) in dual-ion batteries (DIB) is important in battery designing from the perspective of battery longevity. In this context we have carried out several works utilizing ab initio molecular dynamics (AIMD) simulations to observe the evolution of SEI and the role played by various battery components (anode, solvent, salt, additive, dual salt). While most researchers predict SEI formation based on classical MD simulations of the electrolyte, using AIMD we can witness the SEI formation at the electrode-electrolyte interphase.

Electrode modelling: The cathode material being important in deciding the electrochemical performance (voltage, capacity) of DIBs, we have also investigated cheap organic polycyclic aromatic hydrocarbons (PAH) and two dimensional materials like BCN monolayer as cathodes for Al DIBs. We have also proposed that an ionic liquid cation intercalated graphite anode could provide better performance in as a dual graphite-based DIB .

Al/S batteries: We have worked on theoretical understanding of conversion reactions in cathodes for aluminium sulfur batteries using AIMD and DFT.

🏁 Machine Learning

ML techniques can be employed for screening large materials space identifying suitable materials with specific target properties for energy applications. We have predicted voltages for various PAH cathode materials for a large variety of DIB salts. Also, we have predicted high specific capacity materials and contribution of metal solvent interactions for metal ion batteries. We also predicted voltages for MXenes as Al-S battery cathodes .

🏁 Heterogeneous electrochemical catalysis

Nitrogen Reduction Reaction: Catalytic activities of various Fe based surfaces and nanoclusters have been investigated. Various surface and nanocluster alloys have been modelled and further studied the NRR and HER activity/selectivity.

ORR/OER in Li air batteries: Catalysts exhibiting low OER/ORR overpotential is important to solve the sluggish kinetics in Li air batteries. We have investigated fullerenes and Pt nanoclusters using energetics and electronic structure analysis. Also, we have studied the reaction in the presence of explicit solvent which is more reliable than the gas phase calculations.

CO2 Reduction Reaction: Tuning the adsorption sites is important for reduction of CO2 into specific target products. Ga and Zn doped Al2O3 surface has been presented as an efficient catalyst for CO2 reduction into DME.

🏁 Thermoelectrics

Thermoelectric performance for various two-dimensional materials (GeS, GeSe) along with their phonon and electronic band structure properties have been studied. Four phonon interactions should be considered for an accurate calculation of TE properties.

🏁 Experimental Collaborations

We have been also involved in explaining various properties of MOFs synthesized by experimental collaborators. Particularly we have studied electronic structure and OER reaction energetics in this works.

🏁 Review Articles

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