A two-dimensional covalent organic framework with single-atom manganese for electrochemical NO reduction: a computational study.

Covalent organic frameworks (COFs) exhibit great potential for electrocatalysis. Here, using DFT calculations and constant-potential modelling, we report the feasibility of a series of COFs toward NO reduction via regulating their central metal atoms and linking ligands. A COF with single-atom Mn is identified to possess superior activity while maintaining high NH 3 selectivity.