First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

Yu, Jingkun; Lin, Xin; Wang, Junjie; Chen, Jing; Huang, Weidong

doi:10.1016/j.apsusc.2009.06.087

Cited by 141 publications

(45 citation statements)

References 22 publications

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“…Nevertheless with the volume of the unit cell of 23.5 Å 3 and the surface energy of 2.4 J/m 2 for α-iron [16], a mean diameter of 3.0 nm with a standard deviation of 1.7 nm was obtained for a substrate temperature of 750 °C, which is in good agreement with the nanoparticle diameter as observed experimentally by TEM (Fig. 3 and see discussion below, and Fig.…”

Section: Resultssupporting

confidence: 83%

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Joshi¹,

Waldschmidt²,

Engstler³

et al. 2011

Beilstein J. Nanotechnol.

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SummaryMass-selected, ligand-free FeN clusters with N = 10–30 atoms (cluster diameter: 0.6–0.9 nm) were implanted into [Al@SiOx] surfaces at a low surface coverage corresponding to a few thousandths up to a few hundredths of a monolayer in order to avoid initial cluster agglomeration. These studies are aimed towards gaining an insight into the lower limit of the size regime of carbon nanotube (CNT) growth by employing size-selected sub-nm iron clusters as catalyst or precatalyst precursors for CNT growth. Agglomeration of sub-nm iron clusters to iron nanoparticles with a median size range between three and six nanometres and the CNT formation hence can be observed at CVD growth temperatures of 750 °C. Below 600 °C, no CNT growth is observed.

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Section: Resultssupporting

confidence: 83%

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Joshi¹,

Waldschmidt²,

Engstler³

et al. 2011

Beilstein J. Nanotechnol.

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“…This indicates that the interaction with the surface is repulsive and positive numbers are due to artefacts of the DFT calculations as they are a local minimum that has no meaning. Hence, more calculations are essential to prove the adsorption energy values calculated by DFT since the use of different functionals and potentials [175] 2.10 [175] , 2.58 [176] ---2.73 [177] -100 -2.5 [178] 2.13 [175] 2.15 [175] , 2.47 [176] ---2.22 [177] -110 -2.45 [178] 2.25 [175] 2.27 [175] , 2.37 [176] ---2.43 [177] -211 ---2.5 [176] ---2.59 [177] -Ni 111 -1.92 [178] -----2.01 [177] 1.17 [179]…”

Section: Co 2 Adsorption Behavior On Solid Surfacesmentioning

confidence: 99%

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

et al. 2020

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Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps involved in the mechanism of the CO2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO2 at the gas‐surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO2 catalytic hydrogenation.

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“…In these studies, however, there was little discussion of the change in magnetic moment along the Bain's transformation path. In addition, the influence of the surfaces, which strongly affect the magnetic properties, [22][23][24][25][26][27] was neglected because the bulk iron model was employed. It is, therefore, worth investigating the intrinsic change in magnetic properties at iron surfaces along the Bain's transformation path.…”

Section: Introductionmentioning

confidence: 99%

Ab initiostudy of magnetism at iron surfaces under epitaxial in-plane strain

2010

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We investigated magnetism at the ͑001͒ surface of iron and its response to the epitaxial in-plane strain that corresponds to bcc-fcc ͑Bain's͒ transformation path using ab initio ͑first-principles͒ spin-density-functional theory calculations within the generalized gradient approximation. The magnetic moment is enhanced at the surface of a ferromagnetic ͑FM͒ film under a strain-free condition. This was caused by electron rearrangement from the minority-t 2g to majority-t 2g state due to the decrease in nearest neighbors at the surface. Under in-plane strain, the magnetic and structural phase transition from the FM-bcc to double-layerantiferromagnetic-fcc occurred at the critical strain of = −0.09, accompanying directional bond switching from the nearest-to second-nearest neighbors in the minority spin. The transition caused a discontinuous change in the magnetic moments on the inner layers of the film across the transition, while the magnetic moment of the surface layer was rather insensitive. This was because the electron rearrangement from the t 2g to e g states during the transition was limited to within the minority spin due to the fully occupied majority spin state.

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First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

Cited by 141 publications

References 22 publications

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals

Ab initiostudy of magnetism at iron surfaces under epitaxial in-plane strain

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First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

Cited by 141 publications

References 22 publications

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Generation and agglomeration behaviour of size-selected sub-nm iron clusters as catalysts for the growth of carbon nanotubes

Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals

Ab initiostudy of magnetism at iron surfaces under epitaxial in-plane strain

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Product

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Recent Developments in the Modelling of Heterogeneous Catalysts for CO₂ Conversion to Chemicals