Research
Our research group at the Department of Chemical Engineering, MNNIT Allahabad, focuses on both computational and experimental catalysis to drive innovations in sustainable energy, carbon capture, and advanced materials.
CO₂ Reduction Reaction (CO₂RR)
-
Investigating novel 2D materials, metal-based, and metal-free catalysts for efficient CO₂ conversion.
-
Using Density Functional Theory (DFT) and microkinetic modeling to study reaction mechanisms.
-
Developing electrocatalysts for CO₂-to-fuel conversion (methane, methanol, ethanol).
Biomass/Biofuel Upgrading
-
Exploring thermocatalytic and electrocatalytic processes for bio-oil upgrading.
-
Designing catalysts for hydrodeoxygenation (HDO), hydrogenolysis, and dehydrogenation.
-
Modeling reaction pathways for efficient biomass-to-fuel conversion.
Advanced Material Design
-
Computational screening of 2D materials, single-atom catalysts, bimetallic alloys, and fluxional catalysts.
-
Studying structure-property relationships for optimizing catalytic performance.
-
Designing functional materials for electrochemical and thermochemical applications.
Machine Learning in Catalysis and Materials
-
Applying ML algorithms to predict catalyst activity, stability, and selectivity.
-
Developing data-driven models for bond dissociation energy (BDE) prediction in bio-oil compounds.
-
Using ML for reaction mechanism discovery and microkinetic modeling acceleration.