Similarities and trends in adsorbate induced reconstruction – Structure and stability of FCC iron and cobalt surface carbides

Gubó, Richárd; Modelling, Pengju Ren Theoretical calculations; Xin, Yu; Zhang, Tianfu; Wen, Xiaodong; Yang, Yong; Li, Yongwang; Niemantsverdriet, J.W.; Weststrate, C.J.

doi:10.1016/j.apsusc.2023.157245

Cited by 7 publications

(16 citation statements)

References 56 publications

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“…In our previous studies, we showed that depositing a few monolayers of Fe onto Cu(100) and carburizing it through cycles of ethylene adsorption and annealing at 600 K produces a well-defined Fe 2 C surface carbide with a p4g(2 × 2) clock reconstruction. , The surface carbide seals the surface and prevents any C diffusion into the underlying FCC Fe layers, which follows the sequence from top to bottom: Fe 2 C/FCC-Fe(100)/Cu(100). Here, we demonstrate that thicker films of iron carbide can be synthesized by evaporating Fe in an ethylene atmosphere at room temperature on Cu(100) followed by annealing.…”

Section: Resultsmentioning

confidence: 99%

“…XPS peaks were evaluated by applying a Shirley background and Voight line shape using CasaXPS software with a multiple iteration method. The film thickness of the XPS and ARXPS was determined as described in ref and . Figures S2 and S4 provide examples of the fitting of the Cu, Fe, and C peaks.…”

Section: Methodsmentioning

confidence: 99%

“…The layer-dependent formation energy Δ E for Fe 4 C-p4g/Cu(100) was obtained by Δ E = ( E interface + N layer × E Fe4C‑p4g )/N layer , where E interface is the binding energy between Cu(100) and the Fe 4 C slab, E Fe4C‑p4g is the formation energy of a reconstructed Fe 4 C slab, and N layer is the number of Fe layers in the slab. Δ E for unreconstructed Fe 4 C/Cu(100) was calculated by Δ E = ( E interface + N layer × ( E Fe4C‑p4g – E reconstruction )/ N layer , where E reconstruction is the reconstruction energy of the p4g structure from ref .…”

Section: Methodsmentioning

confidence: 99%

“…Iron carbide can form several stable and metastable compounds, which differ in their crystal structure and composition, such as Fe 2 C, Fe 3 C, Fe 4 C, and Fe 5 C 2 , along with various non-stochiometric phases. − The variation of crystal structure, magnetic properties, composition, hardness, reactivity, and selectivity in chemical reactions is associated with a diverse range of applications in metallurgy, tribology, materials science, , and heterogenous catalysis. , In recent years, iron carbide containing materials in the form of supported layers, surface films, or nanoparticles have been used for carbon nanotube fabrication, electrochemical oxygen reduction, , iron-based batteries, − and even tumor theragnostics , owing to their magnetic properties.…”

Section: Introductionmentioning

confidence: 99%

“…In general, iron carbides are not commercially available as single crystals; therefore, they have to be synthetized or prepared in situ. Options to create iron carbide in the single-crystalline form include (i) decomposing carbon precursor(s) on single crystal surfaces, − (ii) using the thermally activated segregation of C from the iron single crystal bulk, or (iii) deposit and carburize Fe on a suitable metal support in a clean environment. , The latter method eliminates the usually occurring bulk contaminants and provides a controlled method for creating high-quality iron carbides of different compositions. , Due to the difficulties with the preparation of well-defined iron carbides, computational methods are of great value for the study of their fundamental properties as well. ,− …”

Section: Introductionmentioning

confidence: 99%

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Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate

Gubó¹,

Ren

Rodríguez

et al. 2023

J. Phys. Chem. C

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Having an atomistic understanding of the formation and structural characteristics of bulk and surface iron carbide phases plays a crucial role in comprehending the mechanisms of phase transformation, microstructure formation, and surface reconstructions in the development of advanced materials with improved magnetic, mechanical, and catalytic properties. This study uses synchrotron (SR) and angle-resolved (AR) XPS, STM, LEED, and theoretical calculations (DFT) with the aim to provide a detailed experimental and theoretical discussion on the formation, stabilization, structure, and decomposition of Fe 4 C iron carbide. FCC(100) Fe 4 C iron carbide multilayer films were prepared on Cu(100) by evaporating iron in the presence of an ethylene atmosphere. Angle-resolved XPS measurements reveal that surface and interior carbon can be distinguished due to their appearance at different binding energies and reveal that the surface consists of Fe 2 C while the bulk has Fe 4 C stoichiometry. LEED and STM measurements show that the surface exhibits the p4g(2 × 2) clock reconstruction. Theory simulations show that the bulk Fe 4 C iron carbide has a constrained crystal lattice with alternating Fe and Fe 4 C 2 layers, which grow in a pseudomorphic way on the copper. The carbide phase is stable up to 700 K. Above this temperature, iron diffuses into the copper while carbon remains on the surface, where it forms graphite.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate

Gubó¹,

Ren

Rodríguez

et al. 2023

J. Phys. Chem. C

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Atomic Structures and Electronic Properties of Carbide Surfaces Unraveled by Scanning Tunneling Microscopy

Guo,

Li,

Chen

et al. 2024

Adv Materials Inter

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Carbides, especially transition metal carbides (TMCs) and non‐metallic silicon carbides (SiCs), have registered wide applications in catalysis, superconductivity, semiconductor, and the like. Systematic studies have demonstrated the essential role of carbon in finetuning the atomic structures and electronic properties of carbides to improve their catalytic performance, superconducting transition temperature, and semiconductor bandgap. These advancements have positioned carbides as efficient substitutes for noble metals and crucial components in technological innovations. Scanning tunneling microscopy (STM) has emerged as a powerful technique in these studies, providing high‐resolution visualization and mapping of the surface geometric and electronic structures of these functionalized carbides. This review mainly focuses on the key aspects like the structures and properties of the aforementioned TMC and SiC surfaces unraveled by STM, aiming at understanding the fundamentals behind the state‐of‐the‐art technologies and advanced applications of the carbide‐involved functional systems. A very brief perspective on this topic is also provided at the end.

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Nano-mapping of vertical contact electrodes using synchrotron scanning photoelectron microscopy

Gu,

Jang,

Ahn

et al. 2024

Applied Surface Science

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Similarities and trends in adsorbate induced reconstruction – Structure and stability of FCC iron and cobalt surface carbides

Cited by 7 publications

References 56 publications

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate

Atomic Structures and Electronic Properties of Carbide Surfaces Unraveled by Scanning Tunneling Microscopy

Nano-mapping of vertical contact electrodes using synchrotron scanning photoelectron microscopy

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Similarities and trends in adsorbate induced reconstruction – Structure and stability of FCC iron and cobalt surface carbides

Cited by 7 publications

References 56 publications

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe4C Iron Carbide Phase on a Copper Substrate

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe4C Iron Carbide Phase on a Copper Substrate

Atomic Structures and Electronic Properties of Carbide Surfaces Unraveled by Scanning Tunneling Microscopy

Nano-mapping of vertical contact electrodes using synchrotron scanning photoelectron microscopy

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Product

Resources

About

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate

Atomistic Understanding of the Formation, Structure, and Decomposition of an Fe₄C Iron Carbide Phase on a Copper Substrate