One route to address climate change is converting carbon dioxide to synthetic carbon‐neutral fuels. Whereas carbon dioxide to CO conversion has precedent in homo‐ and heterogeneous catalysis, deoxygenative coupling of CO to products with C−C bonds—as in liquid fuels—remains challenging. Here, we report coupling of two CO molecules by a diiron complex. Reduction of Fe2(CO)2
Dissociation of CO2on iron clusters was studied by using semilocal density functional theory and basis sets of triple‐zeta quality. Fe2, Fe4, and Fe16clusters were selected as the representative host clusters. When searching for isomers of Fe
- Award ID(s):
- 1946231
- NSF-PAR ID:
- 10380454
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- ChemPhysChem
- Volume:
- 23
- Issue:
- 21
- ISSN:
- 1439-4235
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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