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, N-2, 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 center dot 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.

Automated summary

This research proposes a new metal-free scheme for the reaction between CO and NO molecules on a g-C3N4 monolayer. It was found that NO binding on g-C3N4 is stronger than CO, and the dissociation of NO is the rate-determining step of the reaction, with the formation of NCO· intermediate playing a critical role in the reaction process. This study presents a new approach to using g-C3N4 as a catalyst in the NO catalytic degradation reaction.