Splitting of pollutant NO molecules inside Sc20C48X12 (X = C, N, P) structures: A DFT-D study

The study of the interaction of NO molecules with two P- and N-doped volleyballenes is delivered. It is found that [Sc20C48N12]([0,-1]) and [Sc20C48P12](-1) structures are able to split N-O bonds without an energy barrier. The N-doped structures can break up to six NO molecules, and therefore, their IR/Raman spectra are missing of N-O vibration peaks. Moreover, we determine that N-O bond can be considered as broken starting from 1.39 angstrom distance.

Automated summary

The study investigates the interaction between NO molecules and two P- and N-doped volleyballenes. The results show that [Sc20C48N12]([0,-1]) and [Sc20C48P12](-1) structures can break N-O bonds without an energy barrier. The N-doped structures can break up to six NO molecules. Additionally, the study determines that the N-O bond can be considered as broken when the distance is 1.39 angstrom.