A Brief Review of Recent Theoretical Advances in Fe-Based Catalysts for CO2 Hydrogenation

Autor: Haoxiang Tang, Tongyue Qiu, Xuerui Wang, Chundong Zhang, Zunmin Zhang
Jazyk: angličtina
Rok vydání: 2024
Předmět:
Zdroj: Molecules, Vol 29, Iss 6, p 1194 (2024)
Druh dokumentu: article
ISSN: 1420-3049
DOI: 10.3390/molecules29061194
Popis: Catalytic hydrogenation presents a promising approach for converting CO2 into valuable chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have emerged as key contributors, particularly in driving the reverse water–gas shift and Fischer–Tropsch synthesis reactions. Recent research has focused on enhancing the efficiency and selectivity of these catalysts by incorporating alkali metal promoters or transition metal dopants, enabling precise adjustments to their composition and properties. This review synthesizes recent theoretical advancements in CO2 hydrogenation with iron-based catalysts, employing density functional theory and microkinetic modeling. By elucidating the underlying mechanisms involving metallic iron, iron oxides, and iron carbides, we address current challenges and provide insights for future sustainable CO2 hydrogenation developments.
Databáze: Directory of Open Access Journals
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