Projects - R (Raghavendra) Meena MSc
Currently, I am working on modelling the catalysts (transition metal carbides/oxycarbides) for the biomass valorization process. I am doing this by the means of widely used density functional theory (DFT). I am using the first-principles code, Vienna Ab initio Simulations Package (VASP) for all the calculations. Later in the project, I am going to study the dynamics of the system using the Cp2k package (for Molecular dynamics), metadynamics (for enhanced sampling), and genetic algorithm (for global minimum search).
In particular, I am studying the hydrodeoxygenation (HDO) of butyric acid on the molybdenum carbide (Mo2C) surface to form butane/butene. I study the important steps involved in the reaction on the Mo2C surface and compare it with a similar reaction on the tungsten carbide (W2C) catalytic surface. In the end, the goal is to give the structure-performance relationship of the HDO on transition metal carbides.