Ab initio study of Fe adsorption on the (001) surface of transition metal carbides and nitrides

Lekakh, Semen Naumovich; Medvedeva, N. I.

doi:10.1016/j.commatsci.2015.04.053

Cited by 29 publications

(4 citation statements)

References 49 publications

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“…The considered NbC adopts a cubic NaCl structure with a calculated lattice parameter of 4.48 Å, which is in good agreement with previous theoretical 34 and experimental values. 35 A 2 Â 2 supercell of NbC(001) was modeled by 4-layer slabs, and has been used in a previous study. 32 Vacuum layers of 15 Å were employed along the direction perpendicular to the NbC(001) sheets to avoid interactions between the slabs.…”

Section: Methods and Modelsmentioning

confidence: 99%

Density functional study on the high catalytic performance of single metal atoms on the NbC(001) surface

Kan

Zhang

et al. 2018

Phys. Chem. Chem. Phys.

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The adsorption and activation of O2 is regarded as the first critical step for the oxygen reduction reaction (ORR), and catalysts with a high performance toward O2 adsorption and activation would provide a theoretical foundation for further investigations. Here, we have studied the adsorption and electronic properties as well as the catalytic activities of group 9-11 single metal atoms deposited on NbC(001), denoted M/NbC(001). According to the location of the d-band centers and the frontier molecular orbital analysis, single metals of Co, Rh, Ir and Ni on NbC(001) exhibit higher activities than other metals (Pd, Pt, Cu, Ag and Au). The quite different catalytic activities of M/NbC(001) may be attributed to the differences in their electro-negativities and work-functions. Meanwhile, the reasonable stabilities of Co, Rh, Ir and Ni on NbC(001) were clarified by investigating the agglomeration resistance and oxidation resistance, and the results indicate that Co and Ni have poor oxidative stability, and Rh and Ir are antioxidants on NbC(001). Further research into the adsorption and activation of O2 confirmed the outstanding properties of Rh/NbC(001) and Ir/NbC(001), which may provide great opportunities to find alternative catalysts.

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Section: Methods and Modelsmentioning

confidence: 99%

Density functional study on the high catalytic performance of single metal atoms on the NbC(001) surface

Kan

Zhang

et al. 2018

Phys. Chem. Chem. Phys.

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“…Расчеты из первых принципов показали, что TiC(100)/W(100)и TiC(100)/W(110)-интерфейсы обла дают термодинамической устойчивостью. Ab initio расчеты энергии адсорбции Fe на поверхности (001) систем MX (M = Ti, V, Nb, Zr, Hf или Ta и X = C или N) были выполнены для изучения инициализации зародышеобразования Fe [8]. Предсказана сильная связь для Fe на NbC(001), и этот карбид будет иметь высокий потенциал зародышеобразования на ранних стадиях.…”

Section: Model and Methodsunclassified

“…Вертикальная дистанция между адсорбатом и первым слоем титана d 0 , энергия адсорбции атома вольфрамада для связывающих позиций на поверхностях TiC(111) и TixC (111) и TiCy(111) Table 2. Vertical distance between the adsorbate and the first layer of titanium d 0 , the adsorption energy of the tungsten atom for the binding positions on the surfaces of TiC(111) and TixC(111) and TiCy(111) [8] технологическое оборудование и технологии considerable interest to establish the local atomic structure of 2D W/Ti x C y (111) systems.…”

Section: энергия адсорбции вольфрамаunclassified

“…Calculations from the first principles have shown that TiC(100)/W(100) and TiC(100)/W(110) interfaces have thermodynamic stability. Ab initio calculations of Fe adsorption energy on the surface of MX (001) systems (M = Ti, V, Nb, Zr, Hf or Ta and X = C or N) were performed to study the initiation of Fe nucleation [8]. A strong bond is predicted for Fe on NbC (001), and this carbide will have a high nucleation potential in the early stages.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab Initio Modeling Of Atomic Tungsten Clusters Nucleation With Laser Surface Alloying Of Ceramics

Ilyasov¹,

Fam²,

Prutzakova³

2017

FRos

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The nanostructuring of the surface of solids by ultrashort laser pulses of different power and duration is aimed at improving the properties of materials. It is known that in the case of laser doping of titanium carbide, the surface properties of the material show a dependence not only on the characteristics of the laser radiation, but also on the degree of its coating with tungsten. The mechanisms of nucleation (incipient crystallization) formation of tungsten atomic clusters after laser action that lead to surface reconstruction are discussed in the article, which means that they are responsible for the formation of new material properties. The results will be useful in the search for optimal modes of laser doping.

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Tantalum Carbides

Shabalin¹

2019

Ultra-High Temperature Materials II

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Ab initio study of Fe adsorption on the (001) surface of transition metal carbides and nitrides

Cited by 29 publications

References 49 publications

Density functional study on the high catalytic performance of single metal atoms on the NbC(001) surface

Density functional study on the high catalytic performance of single metal atoms on the NbC(001) surface

Ab Initio Modeling Of Atomic Tungsten Clusters Nucleation With Laser Surface Alloying Of Ceramics

Tantalum Carbides

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