Assistant Professor

Shelaka Gupta

A-302

···

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.

Associated Projects

Ongoing

MRS Fall Meeting and Exhibit 2024, USA

Start Year: 2025

Sponsor: ANRF

Ongoing

SERB Travel Grant for the AIChE 2024 Annual Meeting

Start Year: 2024

Sponsor: SERB

Completed

Rational Design of Transition Metal catalyst for the production of value added chemicals from biomass Derived 2-pyrone Molecules

Start Year: 2022

Sponsor: Science and Engineering Research Board

Selected Publications

Role of solvent in C=C bond hydrogenation of maleic acid at metal-solvent interface

A D Parekh; P Dandekar; U Anjum; Shelaka Gupta

Journal: Journal of CatalysisYear: 2025DOI: 10.1016/j.jcat.2025.116212

Facet dependence for solvent-modulated proton-coupled electron transfer in furfural acetalization

G Porwal; P Dandekar; T Gorai; C P Vinod; Shelaka Gupta

Journal: Chemical Engineering JournalYear: 2025DOI: 10.1016/j.cej.2025.163159

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

Journal: Physical Chemistry Chemical PhysicsYear: 2025DOI: 10.1039/D4CP04887C

Property tunable two-dimensional zinc sulfoselenides as photocatalysts for enhanced hydrogen peroxide production: Experimental and DFT analyses

Akshay Tikoo; Shelaka Gupta; Praveen Meduri

Journal: Journal of CatalysisYear: 2024DOI: 10.1016/j.jcat.2024.115684

C═C Bond Hydrogenation vs C–O Bond Hydrogenolysis of Furfuryl Alcohol on Ru: A DFT Study

Aishwarya Kollamvalappil Narayanan; Devansh Kaushik; Shelaka Gupta

Journal: Journal of Physical Chemistry CYear: 2024DOI: 10.1021/acs.jpcc.4c05369

Rational design of bimetallic alloys for effective hydrodechlorination of 4-chlorophenol

Chaitra S Shenoy; Shelaka Gupta; M Ali Haider; Tuhin S Khan

Journal: New Journal of ChemistryYear: 2024DOI: 10.1039/d3nj05232j

Oxygen Vacancy-Mediated Reactivity: The Curious Case of Reduction of Nitroquinoline to Aminoquinoline by CuO

Rajendran, K.; Yadav, J.; Khan, T. S.; Haider, M. A.; Gupta, S.; Jagadeesan, D.

Journal: Journal of Physical Chemistry CYear: 2023DOI: 10.1021/acs.jpcc.3c01374

Hydrodechlorination of Chloro-Organic Contaminants in Drinking Water: Design of Bimetallic Alloy Catalysts

Shenoy, C.; Khan, T. S.; Gupta, S.; Haider, M. A.

Journal: AIChE Annual MeetingYear: 2023DOI: https://aiche.confex.com/aiche/2023/meetingapp.cgi/Paper/670860

A Combined Experimental and Theoretical Study on Tuning Selectivity in Furfural Acetalization Reaction on Pd Nanostructures

Dandekar, P.; Porwal, G.; Khan, T. S.; Haider, M. A.; Vinod, C. P.; Gupta, S.

Journal: AIChE Annual MeetingYear: 2023DOI: https://aiche.confex.com/aiche/2023/meetingapp.cgi/Paper/662765

Oxygen Vacancy Mediated Reactivity of CaO/CuO Composite for the Synthesis of Amino-N-heterocycles

Jagadeesan, D.; Rajendran, K.; Madampadi, R.; Shee, S.; Subramaniam, R.; Khan, T. S.; Gupta, S.; Haider, M. A.

Journal: ChemCatChemYear: 2023DOI: 10.1002/cctc.202301048