Theoretical guidance for targeted modulation of metal–nitrogen single atom active sites on 3D porous carbon to optimize electrocatalytic performance in energy conversion applications

Functionalized carbon-based single atom catalysts M/Ni–NDPC (M = Fe, Cu, and Mo) were designed by using DFT as a guide. Fe/Ni–NDPC and Mo/Ni–NDPC exhibited optimal catalytic performance in the IRR for solar cells and the HER for water splitting.