Hydrogen-induced restructuring of close-packed metal surfaces: H/Ni(111) and H/Fe(110)

Hammer, Lutz; Landskron, H.; Nichtl-Pecher, W.; Fricke, Alexander; Heinz, K.; Müller, K.

doi:10.1103/physrevb.47.15969

Cited by 109 publications

(43 citation statements)

References 21 publications

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“…We refer the interested reader to the literature regarding specific metal surfaces. 15 The computed BEs are reported in Table II. We find that for all systems there is a gradual decrease in the BE going from 1/3 ML to 1 ML by an average of 2.0 kcal/ mol out of 61.6 or 3.2%.…”

Section: Resultsmentioning

confidence: 99%

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Faglioni

Goddard²

2004

The Journal of Chemical Physics

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We determined the binding energy of hydrogen to the closest packed surface for all nine group VIII transition metals as a function of surface coverage using quantum mechanics ͑density functional theory with the generalized gradient approximation͒ with periodic boundary conditions. The study provides a systematic comparison of the most stable surfaces of the nine group VIII transition metals, leading to results consistent with available surface science studies. We then use these to develop a simple thermodynamic model useful in estimating the surface coverage under typical heterogeneous catalysis conditions and compare these results to temperature programmed desorption experiments.

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Section: Resultsmentioning

confidence: 99%

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Faglioni

Goddard²

2004

The Journal of Chemical Physics

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“…Upon heating in H 2 , this highly dispersed NiO is rapidly reduced to Ni metal, which has a much less favorable interaction with the YSZ. Moreover, hydrogen, even at modest temperatures and pressures, greatly enhances the mobility of Ni [12]. The net result is an efficient growth of large metallic Ni particles which are expelled from the nanocolumnar structure rather than being incorporated in it (SEM).…”

Section: Morphology and Structure Of Ysz-ni Anodesmentioning

confidence: 99%

Synthesis, characterization and performance of robust poison-resistant ultrathin film yttria stabilized zirconia – nickel anodes for application in solid electrolyte fuel cells

García‐García

Yubero

Espinós

et al. 2016

Journal of Power Sources

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h i g h l i g h t sMagnetron sputtering is very effective for fabrication of Ni-YSZ thin film anodes. Films deposited at oblique angles have enhanced porosity compared to typical cermets. They possess an extensive three phase boundary and thus high electrical conductivity. Addition of Au greatly increases resistance to poisoning by carbon deposition. a b s t r a c tWe report on the synthesis of undoped~5 mm YSZ-Ni porous thin films prepared by reactive pulsed DC magnetron sputtering at an oblique angle of incidence. Pre-calcination of the amorphous unmodified precursor layers followed by reduction produces a film consisting of uniformly distributed tilted columnar aggregates having extensive three-phase boundaries and favorable gas diffusion characteristics. Similarly prepared films doped with 1.2 at.% Au are also porous and contain highly dispersed gold present as Ni-Au alloy particles whose surfaces are strongly enriched with Au. With hydrogen as fuel, the performance of the undoped thin film anodes is comparable to that of 10e20 times thicker typical commercial anodes. With a 1:1 steam/carbon feed, the un-doped anode cell current rapidly falls to zero after 60 h. In striking contrast, the initial performance of the Au-doped anode is much higher and remains unaffected after 170 h. Under deliberately harsh conditions the performance of the Au-doped anodes decreases progressively, almost certainly due to carbon deposition. Even so, the cell maintains some activity after 3 days operation in dramatic contrast with the un-doped anode, which stops working after only three hours of use. The implications and possible practical application of these findings are discussed.

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“…[14][15][16][17][18][19][20] From the theoretical standpoint, it provides a relatively uncomplicated system to analyze the dissociative chemisorption of simple adsorbates on metal surfaces. For heterogeneous catalysis, these studies have provided new information on the dissociative adsorption of hydrogen, an important elementary step in surface-catalyzed hydrogenation reactions.…”

Section: Introductionmentioning

confidence: 99%

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
214
19
111
2
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Gradient-corrected density-functional theory ͑DFT-GGA͒ periodic slab calculations have been used to analyze the binding of atomic hydrogen on monometallic Pd͑111͒, Re͑0001͒, and bimetallic Pd ML /Re(0001) ͓pseudomorphic monolayer of Pd͑111͒ on Re͑0001͔͒ and Re ML /Pd(111) surfaces. The computed binding energies of atomic hydrogen adsorbed in the fcc hollow site, at 100% surface coverage, on the Pd͑111͒, Re͑0001͒, Pd ML /Re(0001), and Re ML /Pd(111) surfaces, are Ϫ2.66, Ϫ2.82, Ϫ2.25, and Ϫ2.78 eV, respectively. Formal chemisorption theory was used to correlate the predicted binding energy with the location of the d-band center of the bare metal surfaces, using a model developed by Hammer and Nørskov. The DFTcomputed adsorption energies were also analyzed on the basis of the density of states ͑DOS͒ at the Fermi level for the clean metal surfaces. The results indicate a clear correlation between the d-band center of the surface metal atoms and the hydrogen chemisorption energy. The further the d-band center is from the Fermi level, the weaker is the chemisorption bond of atomic hydrogen on the surface. Although the DOS at the Fermi level may be related to the location of the d-band, it does not appear to provide an independent parameter for assessing surface reactivity. The weak chemisorption of hydrogen on the Pd ML /Re(0001) surface relates to substantial lowering of the d-band center of Pd, when it is pseudomorphically deposited as a monolayer on a Re substrate.

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Hydrogen-induced restructuring of close-packed metal surfaces: H/Ni(111) and H/Fe(110)

Cited by 109 publications

References 21 publications

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Synthesis, characterization and performance of robust poison-resistant ultrathin film yttria stabilized zirconia – nickel anodes for application in solid electrolyte fuel cells

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
214
19
111
2
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Hydrogen-induced restructuring of close-packed metal surfaces: H/Ni(111) and H/Fe(110)

Cited by 109 publications

References 21 publications

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Energetics of hydrogen coverage on group VIII transition metal surfaces and a kinetic model for adsorption/desorption

Synthesis, characterization and performance of robust poison-resistant ultrathin film yttria stabilized zirconia – nickel anodes for application in solid electrolyte fuel cells

Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),Pallassana1, Neurock2, Hansen3 et al. 1999Phys. Rev. B214191112View full textAdd to dashboardCite

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Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) andPdML/Re(0001),
Pallassana
¹
,
Neurock
²
,
Hansen
³

et al. 1999
Phys. Rev. B
214
19
111
2
View full text Add to dashboard Cite