Shrestha’s 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.

Across MXene and carbonitride compositions, she identified Zr-doped Ti₃C₂ and Ti₃CN as catalysts with near-thermoneutral adsorption energies, outperforming pristine Ti₃C₂. She also showed how anion identity and d-band asymmetry make early-d-metal Janus MXenes near-thermoneutral electrocatalysts. Current work examines how surface functionalisation and bimetallic substitution tune site-resolved activity, combining first-principles mapping with statistical screening.

Beyond catalysis, she studies how point defects shape the electronic and magnetic properties of 2D materials: in vacancy-doped monolayer TiS₂, she showed that half-metallicity emerges only once the vacancy network percolates.