Computational Catalysis and Interfacial Chemistry Laboratory

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©copyright 2018, Vishal Agarwal

Research Projects

Predictive Modeling of MoOx as Hydro-deoxygenation Catalyst for Biofuel Upgrading (in collaboration with Prof. Goutam Deo)

Hydrodeoxygenation is an attractive technology for extensive removal of oxygen from bio-oil obtained after fast pyrolysis of biomass. Several catalysts have been explored to accomplish selective oxygen removal; and MoOx is one of the most promising deoxygenation catalyst which works with low consumption of H2. We are performing periodic DFT calculations to understand the hydrodeoxygenation process on the MoOx surface. A secondary and long term aim is to look for ways to modify MoOx catalysts to improve its performance for hydrodeoxygenation of pyrolysis oil.

Modelling Activation of Methane in Gas-phase & Molten Salts (in collaboration with Prof. Horia Metiu)

Molecular Simulation of Electrical Double Layer

Electrochemistry is a rich area which finds myraid of applications in energy storage devices, electroplating of metals, chloralkali industry, aluminium extraction, electrocatalysis etc. There is continued interest in the scientific community to understand different aspects of electrochemistry. However, it is one of the most difficult subjects to deal with at a molecular level mainly because of the long-range nature of the Coulombic interactions. One of the important aspects of electrochemistry is the interface formed between the liquid electrolyte and electrically charged conductor. We are performing classical molecular simulations to understand the static aspects of electrical double layer.