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- Title
New Insight into CO 2 Reduction to Formate by In Situ Hydrogen Produced from Hydrothermal Reactions with Iron.
- Authors
Zeng, Xu; Yin, Guo-Dong; Zhou, Yang-Yuan; Zhao, Jian-Fu
- Abstract
To reveal the nature of CO2 reduction to formate with high efficiency by in situ hydrogen produced from hydrothermal reactions with iron, DFT calculations were used. A reaction pathway was proposed in which the formate was produced through the key intermediate species, namely iron hydride, produced in situ in the process of hydrogen gas production. In the in situ hydrogenation of CO2, the charge of H in the iron hydride was −0.135, and the Fe–H bond distance was approximately 1.537 Å. A C-H bond was formed as a transition state during the attack of Hδ− on Cδ+. Finally, a HCOO species was formed. The distance of the C-H bond was 1.107 Å. The calculated free energy barrier was 16.43 kcal/mol. This study may provide new insight into CO2 reduction to formate in hydrothermal reactions with metal.
- Subjects
CARBON dioxide; CHEMICAL bond lengths; ACTIVATION energy; HYDROGEN production; HYDROGEN; IRON
- Publication
Molecules, 2022, Vol 27, Issue 21, p7371
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules27217371