We apply Advanced Computational Chemistry and Machine Learning methods to discover materials with improved performance for energy and environmental applications. Our research guides experiments by providing atomic-level insights employing principles of Quantum Chemistry, Thermodynamics, Electrochemistry, and Catalysis. Specifically, we develop advanced battery materials and exploring alternative energy storage systems in energy storage. We are also interested in catalysis research, focusing on designing novel catalysts for various applications.. Through our research, we aim to make a significant impact in the fields of energy, environment, and sustainability. We are excited to collaborate with others who share our passion and are committed to building a more sustainable future. Our primary research thrusts are:
Postdoctoral Researcher, 2017 - 2019
University of Pittsburgh, USA
Postdoctoral Fellow, 2013 - 2016
Bar-Ilan University, Israel
Ph.D. in Computational Chemistry, 2008-2013
CSIR-National Chemical Lab, Pune
Plane-wave DFT and ab-initio
Rechargeable Batteries
Reaction Dynamics and Kinetics
Supervised Learning
for ML
Electrocatalysis
Structure–activity relationships were developed in alkane dehydrogenation on γ-Al2O3, revealing a site-dependent catalytic behavior and identifying active sites through a volcano plot.
Demonstrated that SCAN is a versatile functional that provides good all-round performance for all relevant electrochemical properties of prototype layered cathode materials.
we elucidate the CO2 dissociation mechanism on β-Mo2C (001) under different oxygen coverage on the catalyst surface. We reveal linear relationships between the oxygen coverage and electronic modification with the reactivity of the catalyst.
Through a detailed computational study, we demonstrated that why the Ni-rich cathode materials (for Li-ion batteries) possess low structural stability.
We show Al stabilizes the structure of the NCM cathode materials via strong Al-O iono-covalent bonding due to a significant Al(s)-O(p) overlap and significant charge transfer capabilities of Al.
We illustrate the catalytic control exerted by trichodiene synthase, and in particular, we discover features that could be general catalytic tools adopted by other terpenoid cyclases.
We present lattice doping as a strategy to improve the structural stability and voltage fade on prolonged cycling of LiNi0.6Co0.2Mn0.2O2 (NCM-622) doped with zirconium.
We show that cationic ordering of NCM cathodes can be predicted employing cheap atomistic simulations, instead of using expensive first-principles methods.Subsequently, we investigate the electrochemical, thermodynamic and kinetic properties of NCM-523.
Journal front cover
Our work titled “Unraveling the Contribution of Cationic and Anionic Redox in Na-Rich Cathode Materials through First-Principles Calculations” is being featured in the front cover of J. Phys Chem A. Cover Link
Our work titled “Mechanistic Insight of High-Valent First-Row Transition Metal Complexes for Dehydrogenation of Ammonia Borane” is being featured in the front cover of J. Phys Chem A. Cover Link
Our work titled “Stabilizing Anionic Redox and Tuning Its Extent in Na-Rich Cathode Materials through Electronic Structure Engineering” is being featured in the front cover of J. Phys Chem C. Cover Link
Our work titled “Boosting CO2 Activation and Reduction by Engineering the Electronic Structure of Graphitic Carbon Nitride through Transition Metal-Free Single-Atom Functionalization” is being featured in the front cover of J. Phys Chem C. Cover Link
Our work titled “Structure–Activity Relationships in Alkane Dehydrogenation on γ-Al2O3: Site-Dependent Reactions” being featured in the front cover of ACS Catalysis. Cover Link
My work titled “Elucidating the role of oxygen coverage in CO2 reduction on Mo2C” been selected as hot article for 2017 and featured in the front cover of Catalysis Science and Technology. Cover Link
My work has been selected to be highlighted on the front cover of Journal of The Electrochemical Society. Cover Link