Erakulan E. Siddharthan

Activating the N2 molecule by transition-metal atoms: a high-throughput first-principles computational screening.

The first step in designing a good catalyst for producing ammonia is to understand what activates the N2 molecule, yet its origin is often unclear due to interactions between the catalyst and its support. Using density functional theory and high-throughput screening, we studied N2 adsorption across 3680 transition meta...