Surface modification of Fe5C2 by binding silica-based ligand: A theoretical explanation of enhanced C2 oxygenate selectivity

Yin, Junqing; Wang, Shuyuan; Xu, Di; Liu, Xingchen; Peng, Qing

doi:10.1016/j.mcat.2023.113333

Cited by 5 publications

(1 citation statement)

References 78 publications

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“…The S3 structure is 1.216 eV more stable than the S3 structure, as indicated by the difference between the E b-3 and E b-3 values. Similar methods are often used to investigate the interaction between two moieties in a system [23,24]. In the procedure to generate the S3 structure, the DASF surface is first distorted to the structure S3 0 taken to be same as that in S3; the destabilization energy E def-3 in this step is defined by the equation E def-3 = E S3 0 − E DASF , where the subscript "def" means that the DASF geometry is deformed like that in the S3 0 model; E S3 0 is the total energy of the structure S3 0 ; and E DASF is the total energy of the DASF substrate.…”

Section: The Determining Factor(s) For Stabilizing the Wheel-like 7fe...mentioning

confidence: 99%

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Yin,

Zhang,

You

et al. 2023

Molecules

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Exploring the properties of magnetic metal on the semiconductor surface is of great significance for the application of magnetic recording materials. Herein, DFT calculations are carried out to explore the properties of the iron–silicon interface structures (nFe/DASF) formed by depositing n Fe atoms on the reconstructed Si(111)-(7×7) surface (DASF). The stable nFe/DASF structures are studied in the cases of the adsorption and permeation of Fe atoms on the DASF. In both cases, Fe atoms are not very dispersed and prefer binding with Si atoms rather than the adsorbed Fe atoms, because the Fe-Si interaction is stronger than the Fe-Fe interaction. As the n value increases, the average binding energy (Eb_ave) of Fe generally firstly becomes more negative and then becomes less negative, with the presence of a 7Fe wheel as a stable geometry on the upmost surface. The presence of the 7Fe wheel is attributed to the enhanced Fe-Si interaction in this wheel compared to other geometries. CO adsorption occurs at the central Fe site of the 7Fe wheel which is greatly influenced by the surrounding Si atoms but is little influenced by the additional Fe atoms in the interlayer.

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Section: The Determining Factor(s) For Stabilizing the Wheel-like 7fe...mentioning

confidence: 99%

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Yin,

Zhang,

You

et al. 2023

Molecules

Self Cite

View full text Add to dashboard Cite

show abstract

Microstructure and mechanical properties of carburized mild steel for solar thermal applications

Tarno,

Masuri,

Ariff

et al. 2024

Comprehensive Materials Processing

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Catalysis of Nickel-Based gold single-atom alloy for NO-CO reaction: Theoretical insight into role of gold atom in enhancing catalytic activity

Yin,

Nakajima,

Sakaki

2024

Journal of Catalysis

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Surface modification of Fe5C2 by binding silica-based ligand: A theoretical explanation of enhanced C2 oxygenate selectivity

Cited by 5 publications

References 78 publications

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Microstructure and mechanical properties of carburized mild steel for solar thermal applications

Catalysis of Nickel-Based gold single-atom alloy for NO-CO reaction: Theoretical insight into role of gold atom in enhancing catalytic activity

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