A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer–Tropsch process

Yin, Qiang; Wang, Hanqing; Zhao, Jinping; Li, Chengjun; Mao, Yu

doi:10.1039/d3ra06467k

RSC Adv.

2023

DOI: 10.1039/d3ra06467k

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A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer–Tropsch process

Qiang Yin,

Hanqing Wang,

Jinping Zhao

et al.

Abstract: The Fe-based Fischer–Tropsch synthesis (FTS) catalyst shows a rich phase chemistry under pre-treatment and FTS conditions.

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2024

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Cited by 3 publications

References 114 publications

(197 reference statements)

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Effect of surface carbon of iron carbide on Fischer-Tropsch synthesis: A density functional theory study

Chen,

Zheng,

et al. 2024

International Journal of Hydrogen Energy

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Effect of surface carbon of iron carbide on Fischer-Tropsch synthesis: A density functional theory study

Chen,

Zheng,

et al. 2024

International Journal of Hydrogen Energy

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Theoretical investigation of cobalt cluster size on adsorption kinetics in Fischer-Tropsch synthesis

Veiskarami,

Saljoughi,

Nakhaei Pour

et al. 2024

Surfaces and Interfaces

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The Catalytic Activity of Magnetic Surfaces

Shuttleworth

2024

Magnetochemistry

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High-performance catalysts for the oxygen reduction and hydrogen evolution reactions (ORR and HER, respectively) are highly sought-after, particularly with the commitment of numerous agencies to the removal of conventional gas vehicles in the next few decades. Surprisingly little focus has been placed on the development of magnetic models to describe these systems. The current work will review the current understanding of surface heterogeneous catalysis across select magnetic surfaces, with attention focused on studies involving extended surfaces, which inherently are more accessible to fundamental analysis than the more applied nanoparticle systems. However, even the most up-to-date magnetic variants of this theory have focused on the tight binding limit of the d-band model. In this limit, the reactivity of the surface is governed by the position of the center of the d-band, and the model does not account for the higher moments of the d-band, such as the width, asymmetry, and modality. A summary of the theory supporting this analysis will be presented, along with a summary of the current literature on this level of analysis. The review will then conclude with a discussion of suggested directions for future investigations.

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A DFT study towards dynamic structures of iron and iron carbide and their effects on the activity of the Fischer–Tropsch process

Abstract: The Fe-based Fischer–Tropsch synthesis (FTS) catalyst shows a rich phase chemistry under pre-treatment and FTS conditions.

Cited by 3 publications

References 114 publications

Effect of surface carbon of iron carbide on Fischer-Tropsch synthesis: A density functional theory study

Effect of surface carbon of iron carbide on Fischer-Tropsch synthesis: A density functional theory study

Theoretical investigation of cobalt cluster size on adsorption kinetics in Fischer-Tropsch synthesis

The Catalytic Activity of Magnetic Surfaces

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