On the underlayer and overlayer adsorption of oxygen, nitrogen and carbon on the iron (111) surface

Arabczyk, W.; Rausche, E.; Storbeck, F.

doi:10.1016/0039-6028(91)90135-f

Cited by 25 publications

(12 citation statements)

References 18 publications

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“…Previous more precise data obtained from LEED intensity analysis, as well as theoretical consideration confirm the locations of oxygen [15][16][17][18] and nitrogen [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] atoms. The EHT calculations performed in this study show full accordance in the case of oxygen adsorption.…”

Section: Discussionsupporting

confidence: 53%

“…T h i s r e g u l a r i t y w a s o b s e r v e d when analysing positions of oxygen, nitrogen, and carbon atoms on the Fe(111) surface [21].…”

Section: Calculations and Resultsmentioning

confidence: 99%

“…EHT calculations show that a hollow in the non-reconstructed Fe(111) surface is the most preferential site for oxygen adsorption. For nitrogen or carbon, a hollow under the iron atom is preferred [20,21]. In this paper, we are trying to interpret and discuss by means of the EHT method the surface reconstuction exemplified by the adsorption of oxygen, nitrogen, or carbon on the iron (100) surface.…”

Section: Introductionmentioning

confidence: 99%

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Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

1992

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Mo mms e n s t r a ß e 1 3 , O-8 0 2 7 Dr e s d e n , Ge r ma n y (Received May 2' 1991)The Extended Mickel Theory (EHT) has been used to calcułate the energy of iron clusters, Fe13, modelling an Fe(100) surface, as welł as the energy of iron clusters with oxygen, Fe13-O, nitrogen, Fe13-N, or carbon atom, Fe13-C, adsorbed on a reconstructed/non-reconstructed surface. In order to determine the relative positions of iron atoms and of the adsorbed atom a sphere model was employed assuming displacement of only one iron atom.

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Section: Discussionsupporting

confidence: 53%

“…T h i s r e g u l a r i t y w a s o b s e r v e d when analysing positions of oxygen, nitrogen, and carbon atoms on the Fe(111) surface [21].…”

Section: Calculations and Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

1992

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“…As early as in 1970s researchers started conducting investigations on clean surfaces of iron single crystals . Studies on nitrogen adsorption on such surfaces demonstrated that molecular nitrogen with difficulty bonds to iron surface [21,23,26,27,[31][32][33][34][35][36][37] and that its molecules' dissociation was considered to be the limiting step of the whole process of ammonia synthesis [38]. Studies on the behavior of potassium atoms on iron surface revealed that its atoms easily desorb from these surfaces at temperatures above 200 o C. Consequently, in typical temperatures of conducting ammonia synthesis potassium should be removed from the catalyst, which was not observed [39][40][41][42][43].…”

Section: Spectroscopic Studies Of Iron Catalystmentioning

confidence: 99%

A study of iron catalyst for ammonia synthesis by electron spectroscopy methods

Arabczyk

Moszyński

Dłużewska

2010

Annales UMCS, Chemistry

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A concise review of former studies into iron catalyst using electron spectroscopy methods is presented. A model of iron catalyst's surface, the so-called double layer model is presented. On the basis of this model both a method of determining surface content of a real iron catalyst and a method of determining the rate of potassium surface diffusion were developed. A double layer model was used to interpret thermal stability loss of potassium atoms on iron surface subjected to sulphur compounds' exposure.♣ This article is dedicated to Professor Tadeusz Borowiecki on the occasion of his 65 th birthday

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“…The dissociation chemisorption of CO molecule on α-Fe (100), (710), (310) and (211) surface were studied by Sorescu [11,12] and Borthwick [13], respectively, with density functional theory (DFT). Also theoretical studies of C chemisorption on α-Fe(100), (110), and (111) surfaces along with the experimental studies of NO, CO, C and O chemisorptions on Fe(111) surfaces had been performed to evaluate their interactions [14][15][16][17][18]. However, for the face-centered cubic (fcc) γ-Fe at high temperatures and a wide pressure range [19], theoretical and experimental studies were scarce, available only for an experimental study of the reaction between coadsorbed NO and CO on ultra-thin * E-mail: gjiang@scu.edu.cn γ-Fe films grown on Rh(100) surface by Egawa et al [20].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of carbon chemisorption on γ-Fe(111) surface

Jiang¹,

Liu²,

Chen³

2010

Braz. J. Phys.

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In order to study the interaction between γ-Fe and carbon, the geometry structures, surface relaxations, adsorption energies and electronic structures for carbon chemisorption at four different adsorption sites on γ-Fe(111) surface at a monolayer coverage of 1 were studied using density functional theory. The electronic structures were compared with the chemisorption of carbon on nickel (111) at the fcc hollow site. Based on the computational adsorption energies, the relative stabilities were described as follows: hcp hollow ≈ fcc hollow > top-on site, whereas the atomic carbon can not occupy the bridge sites stably. The partial density of states indicated the strong C(2p)-Fe(3d, 4s+p) and the wide C(2s+p)-Fe(3d) ionic bonds, which largely confined the electrons of the surface iron. Accordingly, the number of orbitals at the Fermi level for the iron in the surface is obviously less than that in the subsurface. Moreover, comparing the carbon chemisorptions on γ-Fe and nickel surface at the fcc hollow site, one could see that the number of orbitals at the Fermi level for carbon adsorbed on γ-Fe(111) is less than on Ni(111) surface. This could imply the weaker catalysis of γ-Fe than nickel for carbon atom.

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On the underlayer and overlayer adsorption of oxygen, nitrogen and carbon on the iron (111) surface

Cited by 25 publications

References 18 publications

Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

Adsorbate-Induced Restructuring of the Fe(100) Surface: Model Cluster Studies

A study of iron catalyst for ammonia synthesis by electron spectroscopy methods

First-principles study of carbon chemisorption on γ-Fe(111) surface

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