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

ABSTRACT: 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. Various nitrogen defect configurations (N to 4N) were examined to access their impact on structural stability and catalytic performance. The results indicate that lower N-coordinated moieties, particularly N_pyrrolic and 2N, exhibit superior HER activity, while high N-coordinated moieties (4N) demonstrate greater stability. Volcano plot analy

SUBMITTER: Yang H 

PROVIDER: S-EPMC11891996 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature