Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for NO reduction by CO: a theoretical study.

Metal-free catalysts for the transformation of NO and CO into green products under mild conditions have long been expected. The present work proposes using silicon-coordinated nitrogen-doped graphene (SiNG) as a catalyst for NO reduction and CO oxidation based on periodic DFT calculations. The reaction proceeds two steps, which are NO reduction at the Si reaction center, producing Si-O*, which subsequently oxidizes CO to CO.