Theoretical guidance for targeted modulation of metal–nitrogen single atom active sites on 3D porous carbon to optimize electrocatalytic performance in energy conversion applications
Tianxiang Yang, Yongwei Zhang, Jing Shi, Guangping Yang, Jiaoe Dang, Menglong Sun, Asim Arshad, Nosheen Zafar, Sining Yun
Abstract
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.
Topics & Concepts
Carbon fibersMaterials scienceCatalysisModulation (music)NanotechnologyNitrogenPorosityChemistryBiochemistryComposite materialComposite numberPhilosophyAestheticsOrganic chemistryElectrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials Science