Molecular Catalysis· 2026Q2
Computational assessment of direct CO2 hydrogenation catalyzed by iron porphyrin
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- Q2SCImago
- 2026year
Short summary
Iron porphyrins, particularly Fe³⁺-porphyrin, can effectively catalyze CO₂ hydrogenation, with the H₂ splitting step being the most challenging but accessible, requiring a base cocatalyst.
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Key points
- Iron porphyrins are computationally assessed as catalysts for CO₂ hydrogenation.
- Fe³⁺-porphyrin exhibits lower energy barriers than Fe²⁺-porphyrin.
- The H₂ splitting step is the rate-limiting but accessible step.
- A base cocatalyst is required for H₂ splitting, but its conjugate acid is detrimental to subsequent steps.
AI-generated from the title and abstract; the full text is not read.
Abstract
Carbon dioxide (CO₂) emissions drive climate change, demanding innovative capture and conversion strategies. Catalytic hydrogenation using affordable and abundant catalysts offers a promising route. Using density functional theory, we evaluated iron porphyrins as potential promoters of CO₂ hydrogenation, focusing on the reaction mechanism and the influence of iron oxidation and spin states. Our analysis reveals that the H₂splitting step promoted by Fe²⁺-porphyrin presents the highest barrier in the whole mechanism, yet it remains accessible. The Fe³⁺-porphyrin appears to be more efficient, affording lower barriers. Additionally, a base as cocatalyst is required during the H₂splitting step, while the presence of the conjugate acid of this base is energetically unfavorable when present in the following step, which is the hydride transfer to CO₂. Thus, our calculations suggest that iron porphyrins can effectively promote CO₂ hydrogenation.
The authors' abstract, as published at the source. Molecular Catalysis, 2026 · DOI ↗
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Field: Renewable Energy, Sustainability and the Environment
Renewable Energy, Sustainability and the EnvironmentEnergy