Time-evolution of oxidation states at the Ni(111) surface: O<sub>2</sub>incident translational energy dependence

Inoue, Kentaro; Teraoka, Yuden

doi:10.1088/1742-6596/417/1/012034

Cited by 4 publications

(6 citation statements)

References 13 publications

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“…The remaining curves show no evidence for this type of well. This is consistent with recent experimental reports [9] which indicated that the mechanism of O 2 dissociation is strongly dependant on the incident energy of the O 2 molecule. Low incident energies (< 2.3 eV) are seen to result in islanding whereas higher incident energies adsorption produces direct adsorption.…”

Section: Molecular O 2 -Ni Interactionssupporting

confidence: 93%

“…Adsorption of O 2 on Ni(111) has been seen to be independent of the rotational state of the O 2 molecule [8]. However, range of adsorption channels have been observed experimentally dependent on translational O 2 energy [9] and which switched between island growth and Langmuir kinetics. These observations complemented earlier studies which discussed the possibility of a precursor state [10] as a mechanism for regions where…”

Section: Introductionmentioning

confidence: 99%

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Bond length effects during the dissociation of O2 on Ni(1 1 1)

Shuttleworth

2015

Applied Surface Science

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The interaction between O 2 and Ni(111) has been investigated using spin-polarised density functional theory. A series of low activation energy (E A = 103 to 315 meV) reaction pathways corresponding to precursor and non-precursor mediated adsorption have been identified. It has been seen that a predominantly pathway-independent correlation exists between O-Ni bond order and the O 2 bond length. This correlation demonstrates that the O-O interaction predominantly determines the bonding of this system.

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Section: Molecular O 2 -Ni Interactionssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Bond length effects during the dissociation of O2 on Ni(1 1 1)

Shuttleworth

2015

Applied Surface Science

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“…O 2 dissociation is quite facile on Ni surfaces, with roughly 10% of molecules dissociating on Ni(111) at room temperature and 70–100% dissociating on rough surfaces or at higher incident kinetic energy. , The process is thought to be precursor-mediated. , Recent molecular beam work has given an effective barrier of 1 eV for dissociation directly from the gas-phase, , but the dissociation barrier from the precursor is much lower. It has been shown experimentally that O 2 molecules with their spin antiparallel to the spin of the Ni(111) surface have a greater sticking probability than those with parallel spins, showing that the magnetic character of the surface has some effect on dissociation .…”

Section: Mechanisms and Barriers For O2 Dissociationmentioning

confidence: 99%

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

et al. 2017

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The activation of O on metal surfaces is a critical process for heterogeneous catalysis and materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of techniques have given crucial insight into the mechanisms, energetics, and dynamics of O adsorption and dissociation. Here, trends in the activation of O on transition metal surfaces are discussed, and various O adsorption states are described in terms of both electronic structure and geometry. The mechanism and dynamics of O dissociation are also reviewed, including the importance of the spin transition. The reactivity of O and O toward reactant molecules is also briefly discussed in the context of catalysis. The reactivity of a surface toward O generally correlates with the adsorption strength of O, the tendency to oxidize, and the heat of formation of the oxide. Periodic trends can be rationalized in terms of attractive and repulsive interactions with the d-band, such that inert metals tend to feature a full d band that is low energy and has a large spatial overlap with adsorbate states. More open surfaces or undercoordinated defect sites can be much more reactive than close-packed surfaces. Reactions between O and other species tend to be more prevalent than reactions between O and other species, particularly on more reactive surfaces.

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“…In comparison with the literature, the observed oxygen uptake curves are qualitatively similar to what was seen in the work of Inoue and Teraoka. 19 Their results indicated that the intermediate plateau in the uptake curve disappears for high energy incident of O 2 beam.…”

Section: Effect Of Surface Temperaturementioning

confidence: 96%

“…Various aspects of the interaction between Ni surfaces and oxygen species have been examined by means of different experimental and theoretical techniques. [8][9][10][11][12][13][14][15][16][17][18][19] The oxidation of Ni substrate via thermal oxygen species was addressed as the main concern of the scientific literature on the corresponding subject. However, hyperthermal oxidation has been less studied and requires comprehensive studies on the hyperthermal oxidation of Ni surfaces.…”

Section: Introductionmentioning

confidence: 99%

Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations

Amiri

Behnejad

2016

The Journal of Chemical Physics

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Molecular dynamics approach accompanied by reactive force field is used to study the characteristics of the oxide growth process on Ni(100) and Ni(111) surfaces at the temperatures of 300, 600, and 900 K and 5 eV as the energy of the O2 impacts. The exposure of Ni surfaces to the high-energy O2 impacts indicates that the primary oxide nuclei can be formed on any impact site. The results of kinetic studies clarify that the oxide growth kinetics cannot be accurately explained with the island growth model and increasing the surface temperature raises failure of the model. Under the present conditions, the growth kinetics is found to obey a Langmuir growth model. Increasing the surface temperature from 300 to 900 K results in ∼18.75% and ∼23% more oxygen consumption by (100) and (111) surfaces of Ni, respectively. The structure of nickel oxide (NiO) film formed after 200 successive O2 impacts per surface super-cell is investigated utilizing radial distribution functions and oxygen density profiles. These calculations demonstrate that the structure of the formed NiO film is amorphous. Moreover, the charge profiles in Ni/NiO system are illustrated and discussed.

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Time-evolution of oxidation states at the Ni(111) surface: O₂incident translational energy dependence

Cited by 4 publications

References 13 publications

Bond length effects during the dissociation of O2 on Ni(1 1 1)

Bond length effects during the dissociation of O2 on Ni(1 1 1)

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations

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Time-evolution of oxidation states at the Ni(111) surface: O2incident translational energy dependence

Cited by 4 publications

References 13 publications

Bond length effects during the dissociation of O2 on Ni(1 1 1)

Bond length effects during the dissociation of O2 on Ni(1 1 1)

O2Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Oxidation of nickel surfaces through the energetic impacts of oxygen molecules: Reactive molecular dynamics simulations

Contact Info

Product

Resources

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Time-evolution of oxidation states at the Ni(111) surface: O₂incident translational energy dependence

O₂Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts