Nanoconfinement-induced high activity of ZIF-8 derived atomic Zn-N-C materials for fenton-like reactions

Atomic Zn-N-C materials are synthesized by direct carbonization of ZIF-8, which maintains the rhombic dodecahedron morphology (RDM) with abundant nanopores. Zn-N-C-RDM shows enhanced catalytic activity with bisphenol A (BPA) as model pollutant and peroxydisulfate (PDS) as oxidant. Molecular dynamic (MD) calculations show that mean square displacement (MSD) of PDS, BPA, and H 2 O molecules in the nanotunnels decreases obviously with smaller pore size. Due to the confinement, the BPA ( d i  = 1.0 nm) and PDS ( d i  = 0.5 nm) can easily enter and confined in the cavities of Zn-N-C-RDM. PDS can be therefore activated more easily to degrade BPA due to their faster diffusion and shorter transfer routes. > 97 % degradation of BPA can therefore be achieved by Zn-N-C-RDM within 20 min. Quenching experiments, electron paramagnetic resonance (EPR) and open circuit potential (OCP) results indicate that O 2 •− radical dominate the degradation. According to the density functional theory (DFT) results, the binding sites of Zn-pyridinic N are the main active sites. This work provides new insights for improving activity in Fenton-like reactions in the field of environmental remediation.