RESUMEN
The electrochemical reduction of nitrogen monoxide (NO) is one of the most promising approaches for converting this harmful gas into useful chemicals. Using density functional theory calculations, the work examines the potential of a single B atom doped C60 fullerene (C59B) for catalytic reduction of NO molecules. The results demonstrate that the NO may be strongly activated over the B atom of C59B, and that the subsequent reduction process can result in the formation of NH3 and N2O molecules at low and high coverages, respectively. Based on the Gibbs free energy diagram, it is inferred that the C59B has excellent catalytic activity for NO reduction at ambient conditions with no potential-limiting. At normal temperature, the efficient interaction between the *NOH and NO species might lead to the spontaneous formation of the N2O molecule. Thus, the findings of this study provide new insights into NO electrochemical reduction on heteroatom doped fullerenes, as well as a unique strategy for fabricating low-cost NO reduction electrocatalysts with high efficiency.
RESUMEN
The tunability of Y···N chalcogen bond via formation of a cation-π interaction in ternary complexes M(+)-PhYH-NH3, M(+)-PhYH-NCH, and M(+)-PhCCCN-YHF (M = Li, Na; Y = Se, Te) is investigated at MP2/aug-cc-pVDZ computational level. Our results indicate that the strength of Y···N and cation-π interactions in the ternary complexes depends on the role of the aromatic molecule. That is, a cooperative effect is evident if aromatic molecule acts as the Lewis acid and Lewis base, simultaneously, while a diminutive effect is observed when the aromatic molecule acts only as the Lewis base in both Y···N and cation-π interactions. For a given aromatic system, the shortening or lengthening of Y···N distances is more important for Li(+) complexes than Na(+) counterparts. The mechanism of cooperative/diminutive effects in the ternary complexes is studied by molecular electrostatic potential (MEP) and topological analysis of the electron density.