Shrestha Dutta is a Research Scholar in the MAVENs group at the Department of Physics and Nanotechnology, SRMIST.

Her work addresses what controls catalytic activity at a compositionally disordered surface. Hydrogen evolution requires an adsorption free energy near thermoneutral, and on MXene surfaces that quantity is set by the local chemical environment of each site — the mix of surface terminations, the arrangement of substituted metal atoms — rather than by the nominal composition.

She uses plane-wave density functional theory to compute site-resolved electronic structure and hydrogen adsorption energies across MXene and ceramic compositions, targeting noble-metal-free alternatives to platinum.

Recent work identified Zr-doped Ti₃C₂ and Ti₃CN as HER catalysts with near-thermoneutral adsorption energies, outperforming pristine Ti₃C₂. Current projects examine how surface functionalisation and bimetallic substitution tune activity, with machine learning applied to extend screening beyond what direct calculation covers.