Identification of Active Sites on Boron-Doped Graphitic Carbon Nitride as a Metal-Free Single-Atom Photoelectrocatalyst for the Nitrogen Reduction Reaction

While being considered a promising metal-free single-atom photoelectrocatalyst for the nitrogen reduction reaction (NRR), the active sites of boron (B) atom-doped graphitic carbon nitride (B-g-C3N4) are still elusive. Herein, we comparatively investigate three well-established B-doped sites theoretically and identify a substitutional doping structure, namely, BC3, as the active site for the photoelectrocatalytic NRR on B-g-C3N4. Our research offers not only a new understanding of B-g-C3N4 but also useful atomic-level information for the rational design of better catalysts.