Login / Signup

Lewis Base Catalytic Properties of [Nb10 O28 ]6- for CO2 Fixation to Epoxide: Kinetic and Theoretical Studies.

Shun HayashiSeiji YamazoeKiichirou KoyasuTatsuya Tsukuda
Published in: Chemistry, an Asian journal (2017)
The decaniobate cluster (TBA)6 [Nb10 O28 ] (TBA+ =tetrabutylammonium cation) was found to act as a Lewis base catalyst for fixation of carbon dioxide (CO2 ) to styrene oxide (SO). A kinetic study showed that the cycloaddition of CO2 adsorbed on [Nb10 O28 ]6- with SO corresponds to the rate-determining step in the Eley-Rideal mechanism. Density functional theory calculation predicted that CO2 on the corner and edge O atoms of [Nb10 O28 ]6- is negatively charged and thus activated for nucleophilic attack on SO.
Keyphrases
  • carbon dioxide
  • density functional theory
  • minimally invasive
  • molecular dynamics
  • ionic liquid
  • room temperature
  • highly efficient
  • case control
  • reduced graphene oxide
  • crystal structure
  • monte carlo