Enhancing HER performance nitrogen defects: a comparative DFT study of Fe and Ru single-atom catalysts on graphene.

Exploring high-performance catalysts for the hydrogen evolution reaction (HER) is essential for the development of clean hydrogen energy. Single atom catalysts (SACs) have garnered significant attention due to their maximum atomic efficiency, high catalytic performance and excellent selectivity. In this work, we systematically investigated the HER activity of Ru and Fe SACs on nitrogen-doped graphene using density functional theory (DFT) calculations.