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.
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.
Hydrogen is a commercially important intermediate. It is used in the production of ammonia (by Haber-Bosch process) which is used for producing urea that is vital for the agricultural industry as a nitrogen rich fertiliser. Also, hydrogen can be used in hydrogen fuel cell and has an added advantage of being a clean fuel over the conventional hydrocarbon fuels and has the highest energy content by weight. Commercially, hydrogen is produced by steam methane reforming (SMR) over nickel catalysts which is followed by water gas shift reaction. But this process also produces CO and CO2, greenhouse gases which pollutes the environment. Very recently, we proposed a method for direct conversion of methane to hydrogen by pyrolysis of CH4 using catalytic molten metal (like Pt-Sn and Ni-Bi) in which there is zero greenhouse emission. In this project, we are performing DFT calcualtions to understand chemistries of methane decomposition on a liquid Tellurium surface---which is one of the most reactive catalyst for this process.