Activation of Small Molecules by Modified Dodecaborate Anions.

ABSTRACT: Two of the basic requirements of a good catalyst are that molecules be bound to it with energies intermediate between physisorption and chemisorption and be simultaneously activated in the process. Using density functional theory, we have studied the interaction of small molecules such as H₂, O₂, N₂, CO₂, CO, and NH₃ with modified dodecaborate anion [B₁₂H₁₂]^2-, namely, [B₁₂X₁₁]^- and [B₁₂X₁₁]^2- (X = H, F, CN). Calculations of the structure, stability, and electronic properties of these species interacting with the above molecules show that they meet the above requirements. In addition, [B₁₂X₁₁]^2- (X = F, CN

SUBMITTER: Kilic ME 

PROVIDER: S-EPMC10961843 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature