Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals

Ma, Yin-Ping; Wang, Gui-Chang

doi:10.1007/s00894-023-05784-1

Cited by 1 publication

(3 citation statements)

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“…However, the influence of potassium on the dissociation of CO 2 on the Fe 3 O 4 (111) surface appears limited, as a relatively high dissociation barrier persists. Ma et al [ 103 ] examined the adsorption and activation of CO 2 on clean and K-precovered transition metals. CO 2 activation on K is primarily governed by electronic and geometric factors.…”

Section: Modelling Fe-based Catalyst Surfacesmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

“…However, the influence of potassium on the dissociation of CO2 on the Fe3O4 (111) surface appears limited, as a relatively high dissociation barrier persists. Ma et al [103] examined the adsorption and An in-depth understanding of the adsorption and dissociation processes of H 2 O is essential for comprehension of the impact of iron carbide oxidation by H 2 O on the FTS process. Gao et al [101] employed the GGA-PBE method to investigate the adsorption and dissociation of H 2 O on the Fe 5 C 2 (010) surface.…”

Section: Alkali Metalsmentioning

confidence: 99%

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

Tang,

Qiu,

Wang

et al. 2024

Molecules

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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.

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“…However, the influence of potassium on the dissociation of CO 2 on the Fe 3 O 4 (111) surface appears limited, as a relatively high dissociation barrier persists. Ma et al [ 103 ] examined the adsorption and activation of CO 2 on clean and K-precovered transition metals. CO 2 activation on K is primarily governed by electronic and geometric factors.…”

Section: Modelling Fe-based Catalyst Surfacesmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

“…However, the influence of potassium on the dissociation of CO2 on the Fe3O4 (111) surface appears limited, as a relatively high dissociation barrier persists. Ma et al [103] examined the adsorption and An in-depth understanding of the adsorption and dissociation processes of H 2 O is essential for comprehension of the impact of iron carbide oxidation by H 2 O on the FTS process. Gao et al [101] employed the GGA-PBE method to investigate the adsorption and dissociation of H 2 O on the Fe 5 C 2 (010) surface.…”

Section: Alkali Metalsmentioning

confidence: 99%

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