The structure of atomic nitrogen adsorbed on Fe(100)

Imbihl, R.; Behm, R. Jürgen; Ertl, G.; Moritz, Wolfgang

doi:10.1016/0039-6028(82)90135-2

Cited by 110 publications

(53 citation statements)

References 12 publications

(8 reference statements)

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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%

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%

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

1992

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“…39 On the Fe(100) surface, nitrogen atoms form a very stable c(2 × 2) structure with a saturation coverage of 0.5 ML. 40 This overlayer structure is also found on the Fe(111) and (110) surfaces, while LEED results suggest that the surface reconstructs upon atomic nitrogen adsorption. 26,38 Mortensen et al 41 performed the DFT calculation using ultrasoft pseudopotential with PW91 exchange-correlation functional to determine the adsorption energies and structures for nitrogen atoms on three Fe surfaces including (110), (100), and (111).…”

mentioning

confidence: 79%

Nitrogen Adsorption, Dissociation, and Subsurface Diffusion on the Vanadium (110) Surface: A DFT Study for the Nitrogen-Selective Catalytic Membrane Application

2014

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Catalytic nitrogen (N 2 )-selective membrane technology with potential applications of indirect CO 2 capture and ammonia synthesis is introduced. Metallic membranes made from Earth-abundant group V metals, i.e., vanadium (V), and alloys with ruthenium (Ru) are considered. Similar to a traditional palladium (Pd)-based hydrogen (H 2 )-selective membrane for hydrogen purification, N 2 molecules preferentially adsorb on the catalytic membrane and dissociate into two nitrogen atoms. Atomic nitrogen subsequently diffuses through the crystal lattice by hopping through the interstitial crystal sites of the bulk metal, ultimately leading to atomic nitrogen on the permeate side of the membrane. This study is focused on the nitrogen interactions only at the membrane surface and the first subsurface layer. The adsorption energies of molecular as well as atomic nitrogen on the vanadium surface (V(110)) and Ru-alloyed V surface (V x Ru 100−x /V(110), where x is the atomic composition of vanadium in the alloy) are calculated using first-principles and compared against traditional catalysts for ammonia synthesis, i.e., iron (Fe). The N 2 dissociation pathway and its corresponding activation barrier are also determined. Additionally, the diffusion of atomic nitrogen from the V(110) surface to its subsurface layers is investigated to determine the rate-limiting step of nitrogen transportation across membrane surface. It has been found that N 2 and atomic nitrogen bind on the V(110) surface very strongly compared to adsorption on corresponding Fe surfaces. Although the activation energy (ca. 0.4 eV) for nitrogen dissociation on the V(110) surface is greater than that of the Fe surfaces, it is comparable to that of the Ru surfaces. Atomic nitrogen slightly prefers to stay on the V(110) surface rather than in the subsurface layers. Coupling this with the relatively high activation barrier for subsurface diffusion (ca. 1.4 eV), it is likely that the subsurface diffusion of nitrogen is the rate-limiting step of nitrogen transport across a membrane. Alloying Ru with V reduces the adsorption energy of atomic nitrogen on the Ru-alloyed V(110) surface in addition to the subsurface layer. Therefore, it is expected to facilitate nitrogen transport across the membrane surface.

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“…The geometry of this system has been determined experimentally: the adsorbed N atoms sit in the fourfold hollow sites of the Fe͑100͒ surface, 0.27 Å above the plane of the surface Fe atoms, as determined by LEED. 23 The prominent peak at 0.6 eV and the weaker structure at 2.6 eV below the Fermi level are the well-known manifold of the d bands of bcc Fe. 24 The 2p states of the adsorbed N atoms appear in the spectrum recorded with He I ͑21.2 eV͒ photons as an intense peak at 5 eV below the Fermi level.…”

Section: B Electronic Structure Of ␥ј-Fe 4 N"100…mentioning

confidence: 99%

Electronic structure of ultrathinγ′−Fe4N(100) films epitaxially grown on Cu(100)

et al. 2007

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The electronic structure of ultrathin films of ␥Ј-Fe 4 N͑100͒ deposited on Cu͑100͒ has been characterized by a combination of photoelectron spectroscopies, scanning tunneling microscopy, and diffraction techniques. The comparison of the data with first-principles simulations sheds light on magnetic moments, type of bonding, and charge transfer. N atoms residing in the bulk or at the surface are found to be distinguishable. The ␥Ј-Fe 4 N͑100͒ surface is laterally heterogeneous and contains both areas reconstructed with a p4gm͑2 ϫ 2͒ symmetry and bulklike terminated. The densities of states of the reconstructed and unreconstructed areas of the surface are obtained and compared with the experiment. Comparison with c͑2 ϫ 2͒N/Fe͑100͒ provides spectroscopic evidence that a subsurface excess of N drives the p4gm͑2 ϫ 2͒ reconstruction.

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The structure of atomic nitrogen adsorbed on Fe(100)

Cited by 110 publications

References 12 publications

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

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

Nitrogen Adsorption, Dissociation, and Subsurface Diffusion on the Vanadium (110) Surface: A DFT Study for the Nitrogen-Selective Catalytic Membrane Application

Electronic structure of ultrathinγ′−Fe4N(100) films epitaxially grown on Cu(100)

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