Shrestha Dutta successfully defends her PhD synopsis

We are delighted to share that Shrestha Dutta, a Research Scholar from the MAVENs Group, has successfully defended her synopsis and is on her way to submitting her doctoral thesis titled:

“Beyond Pristine 2D Materials: Effect of Point Defects on Electronic and Magnetic Properties”

Shrestha’s research focuses on the computational design of 2D transition-metal carbides and nitrides (MXenes) for sustainable hydrogen evolution catalysis. Through the use of density functional theory (DFT), she has systematically evaluated the site-resolved electronic structure and catalytic activity of these materials, targeting noble-metal-free alternatives for water splitting.

Some of her key research outcomes include:

• Identifying Zr-doped Ti₃C₂ and Ti₃CN as highly promising hydrogen evolution reaction (HER) catalysts.
• Discovering material compositions with near-thermoneutral adsorption energies that significantly outperform pristine Ti₃C₂.
• Advancing the understanding of how surface functionalization and bimetallic substitution can be used to tune catalytic performance.

Shrestha has published her impressive findings in reputed journals, including:

• Physical Review B (2026)
• ACS Applied Energy Materials (2026)
• RSC Advances (2026)
• Physica B: Condensed Matter (2025)

We are thankful to Prof. Subhradip Ghosh and Prof. Mukul Kabir for serving as the doctoral committee members.

This successful synopsis defense marks a major milestone in Shrestha’s academic journey and the MAVENs group’s ongoing exploration into computational materials screening. We extend our warmest congratulations to Shrestha on this significant achievement and wish her the very best as she prepares her final thesis submission!