Associate Professor
Shelaka Gupta
CHE-302
···
Research Lab: CHE-422
PhD: Ph.D, IIT Delhi
Research Interests: Bio renewables, Heterogeneous Catalyst, Molecular Modelling High Entropy Alloys
Understanding and designing the atomic scale catalyst features which govern molecular transformations for a wide range of applications.
Research Overview
The multiscale modelling in energy and catalysis (MMEC) group at IITH uses quantum mechanical ab initio density functional theory (DFT) simulations for the rational design of heterogenous catalysts used for the sustainable production of fuels, materials and chemicals. The ab initio calculations provides a mechanistic insight of the reaction which helps in engineering the catalyst.
Research Highlights
Biomass to value added fuels an chemicals
Developing an integrated fermentation and catalysis process wherein biomass derived platform molecules obtained from the fermentation of waste biomass could be catalytically upgraded to value added fuels and chemicals.
High entropy alloys
Understanding the diffusion, segregation and oxidation behaviour of high entropy alloys using Density Functional Theory (DFT) and Molecular Dynamic (MD) Simulations.
Reduction of Nitroarenes
Hydrogenation of nitroarenes to aniline is an important route for the synthesis of value-added chemicals, pharmaceuticals etc. DFT simulations in combination with experiments have been used to understand the role of oxygen vacancies on CuO surface in the reduction of nitroarenes to aminoarenes.
Hydrodechlorination of Chlororganics
Catalytic hydrodechlorination (HDC) has been used as a method for the elimination of chlororganics from wastewater. DFT simulations in combination with Micro kinetic modelling are used for the rational design of transition state metal-based catalyst for the HDC reactions.
Selected Publications
Catalytic conversion of biomass-derived 6-amyl-α-pyrone into sustainable aviation fuel range C10 hydrocarbon: Experimental and DFT insights
Aishwarya Kollamvalappil Narayanan, K Rajendran, Pranay Rajendra Chandewar, Debaprasad Shee,
Experimental measurement and ab-initio assessment of oxidation behaviour of CoCrNiCu0.5 dual phase multi-component alloys
ubham Das, N. K. Chaitanya, Gajendra Patel, Tamanna H. Panigrahi, Shelaka Gupta, and Mayur Vaidya
Role of solvent in C=C bond hydrogenation of maleic acid at metal-solvent interface
A D Parekh; P Dandekar; U Anjum; Shelaka Gupta
Machine learning assisted approximation of CO and OH binding energy on Cu-based bimetallic alloys
Pallavi Dandekar; Aditya Singh Ambesh; Tuhin Suvra Khan; Shelaka Gupta