The exploration of metal-free catalyst g-C₃N₄ for NO degradation

We propose a new metal-free scheme of the reaction between the molecules CO and NO on a g-C₃N₄ monolayer. We first investigate the electronic properties of the related molecules CO, NO, N₂, and CO₂ adsorbed g-C₃N₄ systems, and then figure out the possible reaction pathways. It is shown that all the molecules will be physisorbed above the triangular cavity. Also, we find the NO binding on g-C₃N₄ is stronger than CO. The NO dissociation will be the rate-determining step of the reaction, and the formation of NCO· intermediate will play a critical role for the reaction process. This research presents a new route of applying g-C₃N₄ as a catalyst in the NO catalytic degradation reaction.