期刊

Chemistry - A European Journal

标题

Hydrogenation of Carbon Dioxide to Methanol Catalyzed by Iron, Cobalt, and Manganese Cyclopentadienone Complexes: Mechanistic Insights and Computational Design

作者

Hongyu Ge, Xiangyang Chen, Xinzheng Yang

摘要

Hydrogenation of CO2 to methanol is one of the most attractive ways for carbon dioxide recycle and hydrogen storage. Our computationally designed Fe, Co, and Mn cyclopentadienone complexes are promising low-cost catalysts for hydrogenation of CO2 to methanol. Density functional theory calculations also reveal a methanol- or water-mediated proton-transfer mechanism for H2 cleavage and a direct C−O bond-breaking process for the formation of formaldehyde as key steps in the catalytic reaction

原文链接

http://onlinelibrary.wiley.com/doi/10.1002/chem.201701991/full