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

Abstract

AbstractThe 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 Å distance.