The exploration of metal-free catalyst g-CN for NO degradation.

We propose a new metal-free scheme of the reaction between the molecules CO and NO on a g-CN monolayer. We first investigate the electronic properties of the related molecules CO, NO, N, and CO adsorbed g-CN 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-CN 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-CN as a catalyst in the NO catalytic degradation reaction.