Mechanistic Inquisition on the Reduction of CSi(NH) to NH: A DFT Study.

Activation of molecular nitrogen by silicon-substituted cyclo[18]carbon and its ability to produce the CSi-(NH) derivative, as the precursor of NH, has been recently reported. This specific acquisition has piqued an interest to investigate the possibility of NH formation with further addition of H molecules in the gaseous reaction media. The current investigations reported in this article show that two moles of molecular H generate two molecules of NH and a CSi-H byproduct from its precursor. The catalyst gets restored by an in situ reaction between some unreacted CSi-N and the byproduct in the media. This reaction also produces the next CSi-(NH) adduct, which restarts the catalytic cycle for NH production again.