Shrestha Dutta is a Research Scholar in the Department of Physics and Nanotechnology at SRMIST, where she uses density functional theory to predict the electronic and magnetic properties of 2D transition-metal carbides and nitrides (MXenes) for hydrogen evolution catalysis.

Her work focuses on computational screening of MXene and ceramics compositions to identify materials with optimal hydrogen adsorption energies for water splitting. She uses plane-wave DFT to compute site-resolved electronic structure and assess catalytic activity, targeting noble-metal-free alternatives for sustainable hydrogen production.

Recent work has identified Zr-doped Ti₃C₂ and Ti₃CN as promising HER catalysts with near-thermoneutral adsorption energies, outperforming pristine Ti₃C₂. Her current projects investigate the role of surface functionalization and bimetallic substitution in tuning catalytic performance, with ongoing exploration of machine learning approaches to accelerate materials screening.