Ontology highlight
ABSTRACT:
SUBMITTER: Jiang Y
PROVIDER: S-EPMC9419783 | biostudies-literature | 2021 Jul
REPOSITORIES: biostudies-literature
Nanoscale advances 20210603 14
A vital issue for the fixation and conversion of CO<sub>2</sub> into useful chemical products is to find effective catalysts. In this work, in order to develop more effective and diverse catalysts, we implemented the first computational screening study (at M06-2X//B3LYP level) on the cycloaddition of CO<sub>2</sub> with aziridines under eighteen metal-substituted HKUST-1 MOFs and tetrabutylammonium bromide (TBAB) as a co-catalyst. For all considered catalytic systems, the ring-opening of aziridi ...[more]