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. [Display omitted] •The g-C3N4 is found to be a promising catalyst for the CO-NO reaction.•The reaction pathways of the CO-NO adsorbed on g-C3N4 are demonstrated.•The NO dissociation is the reaction rate-determining step.•The NCO. intermediate plays an important role in the reaction.