The reactivity of Nbn+ clusters with acetylene and ethylene to produce a cubic aromatic metal carbide Nb4C4+. (16th November 2021)

• Record Type: Journal Article
• Authors: Gan, Wen; Huang, Benben; Yang, Mengzhou; Geng, Lijun; Luo, Zhixun; Hansen, Klavs
• Is Part Of: New journal of chemistry. Volume 45:Number 46(2021)
• Page Start: 21844
• Page End: 21851
• Publication Date: 2021-11-16
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/d1nj04750g
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : The reactions of niobium cationic clusters with acetylene and ethylene under sufficient gas collision conditions give rise to dominant dehydrogenation and produce a main metal carbide Nb4 C4 + which is associated with cubic aromaticity. Abstract : The study of clusters with strongly size-dependent properties has attracted extensive attention due to their potential applications in building new materials. Utilizing a home-made multiple-ion laminar flow tube reactor in tandem with a customized triple quadrupole mass spectrometer, we have studied the reactions of niobium cationic clusters with acetylene and ethylene. It is observed that dehydrogenation dominates the reaction process, and Nb4 C4 + shows up prominently in the mass spectra. Quantum chemistry calculations reveal that the most stable structure of Nb4 C4 + corresponds to a slightly distorted cubic structure with D 2d symmetry, with reasonable stability pertaining to its cubic aromaticity. We illustrate the dehydrogenation reaction paths of Nb4 + + 2C2 H2 to form the prominent Nb4 C4 + product, along with the highly exothermic reactions to produce H2 .