Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
66759 | Journal of Molecular Catalysis A: Chemical | 2010 | 6 Pages |
The iridium(III) catalyzed hydrogenation of carbon dioxide under basic conditions was studied with density functional theory. It was found that the insertion of CO2 into an Ir–H bond proceeds via a two-step mechanism. The rate-limiting step was calculated to be the regeneration of the iridium(III) trihydride intermediate, and the overall barrier for the reaction was calculated to 26.1 kcal mol−1. The formation of the iridium trihydride proceeds via formation of a cationic Ir(H)2(H2) complex at which the base abstracts a proton from the dihydrogen ligand.
Graphical abstractA density functional theory study of the mechanism of the iridium catalyzed hydrogenation of carbon dioxide is presented. The rate-limiting step is found to be the regeneration of the iridium(III) trihydride.Figure optionsDownload full-size imageDownload high-quality image (48 K)Download as PowerPoint slide