Reaction of Ta₃ ^- Clusters with Molecular Nitrogen: A Mechanism Investigation.

ABSTRACT: Because of the inertness of molecular nitrogen, its practicable activation under mild conditions is a fundamental challenge. Ta₃ ^- is an exceptionally small cluster that reacts with N₂ at room temperature, leading finally to Ta₃N₂ ^-; Ta₃N₂ ^- also could react with N₂ at room temperature, leading finally to Ta₃N₄ ^-, a product of interest in its own right because of its potential as a nitrogen fixation medium. The mechanisms of the Ta₃ ^-- and Ta₃N₂ ^--mediated activation of the N≡N triple bond have been investigated. Our extensive computations elucidate mechanisms for the ready reactions, leading to

SUBMITTER: Sun X 

PROVIDER: S-EPMC9260930 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature