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

Shuttleworth, I.G.

doi:10.1016/j.apsusc.2015.03.192

Cited by 8 publications

(2 citation statements)

References 18 publications

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“…The adsorbate height acts as a proxy for the local-field enhancement because the enhanced field becomes weaker farther from the nanoparticle. The cutoff bond length for determining dissociation was chosen to be consistent with literature-reported values of N 2 and O 2 transition state bond lengths (approximately 1.9 and 1.8 Å, respectively). − …”

Section: Resultsmentioning

confidence: 99%

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

Herring

Montemore

2023

Chem. Mater.

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Plasmonic metal nanoparticles offer an interesting alternative to traditional heterogeneous catalytic processes due to their ability to harness energy from light. While plasmonic photocatalysis is a well-known phenomenon, the exact mechanism of these reactions is still debated. Understanding the precise workings of plasmon-driven reactions is crucial for the rational design of novel catalytic structures. Here, we utilize real-time, time-dependent density functional theory (RT-TD-DFT) to excite systems with oscillating electric fields and track the subsequent excited state dynamics in real time. We find that RT-TD-DFT with Ehrenfest dynamics gives results that are consistent with experimental tests of plasmonic excitations, in that the presence of nanoparticles facilitates light-induced molecular dissociation. Our results also demonstrate that the electric-field enhancement is the primary driving factor for the plasmon-driven dissociation of O2 on Au and Ag nanoparticles, while for N2 dissociation, both charge transfer and field enhancement appear to play important roles. Additionally, charge density and density of states calculations indicate that these excitations are π → π* on short time scales and a mixture of π, σ → π*, σ* over time.

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Section: Resultsmentioning

confidence: 99%

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

Herring

Montemore

2023

Chem. Mater.

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“…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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Theoretical insight on mechanically robust graphene-nickel interfaces using chromium-substituted nickel and boron-doped graphene

Qian

Han

Mei

2022

Applied Surface Science

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

Cited by 8 publications

References 18 publications

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

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

Theoretical insight on mechanically robust graphene-nickel interfaces using chromium-substituted nickel and boron-doped graphene

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

Cited by 8 publications

References 18 publications

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O2 and N2 on Au and Ag Nanoparticles

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O2 and N2 on Au and Ag Nanoparticles

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

Theoretical insight on mechanically robust graphene-nickel interfaces using chromium-substituted nickel and boron-doped graphene

Contact Info

Product

Resources

About

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O₂ and N₂ on Au and Ag Nanoparticles