Synergetic effect of pyrrolic-N and doped boron in mesoporous carbon for electrocatalytic ozone production

Abstract

The exploration of highly efficient and inexpensive electrochemical ozone production (EOP) electrocatalysts for various in situ industrial applications is a recent hot topic in the catalysis field. In this work, B, N co-doped mesoporous carbon materials were designed and their EOP performance was predicted via density functional theory (DFT). In accordance with the theoretical predictions, a multifunctional site, pyrrolic-N, B co-doped defective mesoporous carbon (D-BNC) material with a high content of pyrrolic N, which exhibits excellent EOP electrocatalytic activity, was successfully synthesized. The high activity of D-BNC can be attributed to the synergetic effect played by pyrrolic-N, B, its neighboring C elements, and the defects. Furthermore, the five-membered cyclic structure formed between B and the neighboring C atoms which connects to O₃ reduces the activation energy (0.41 eV) of the compound and promotes EOP. This work offers a new reference for the development of inexpensive metal free carbon-based electrocatalysts for EOP.