Mechanistic Inquisition on the Reduction of C17Si(NH2)2 to NH3: A DFT Study

Abstract

AbstractActivation of molecular nitrogen by silicon‐substituted cyclo[18]carbon and its ability to produce the C17Si‐(NH2)2 derivative, as the precursor of NH3, has been recently reported. This specific acquisition has piqued an interest to investigate the possibility of NH3 formation with further addition of H2 molecules in the gaseous reaction media. The current investigations reported in this article show that two moles of molecular H2 generate two molecules of NH3 and a C17Si‐H2 byproduct from its precursor. The catalyst gets restored by an in situ reaction between some unreacted C17Si‐N2 and the byproduct in the media. This reaction also produces the next C17Si‐(NH)2 adduct, which restarts the catalytic cycle for NH3 production again.