Eley-Rideal Reactions with N Atoms at Ru(0001): Formation of NO and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Zaharia, T.; Kleyn, Aart W.; Gleeson, M.A.

doi:10.1103/physrevlett.113.053201

Cited by 26 publications

(28 citation statements)

References 31 publications

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“…Recently, there has been increasing interest in understanding the dynamics of ER and HA reactions. High vacuum studies have been reported for several systems a) Authors to whom correspondence should be addressed: bjiangch@ ustc.edu.cn and hguo@unm.edu including H/D + D*/H*, [4][5][6][7][8] H + Cl*, [9][10][11] and N/O + N*, 12,13 where * denotes an adsorbed species. Fast products with internal excitation are found with narrow angular distributions, due apparently to the direct nature of these exothermic reactions.…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

Zhou

Alducin

et al. 2018

The Journal of Chemical Physics

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The reaction between an impinging H atom and a Cl atom adsorbed on Au(111), which is a prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics at different incidence angles. The reaction yielding gaseous HCl with large internal excitation proceeds via both direct and hot-atom mechanisms. Significant energy exchange with both surface phonons and electron-hole pairs has been observed. However, their impact on the reactivity and final state distributions was found to be limited, thanks to the large exothermicity and small barrier of the reaction.

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Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

Zhou

Alducin

et al. 2018

The Journal of Chemical Physics

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“…To our knowledge, experimental works analyzing the angle distributions of the abstracted molecules at off-normal incidence conditions such as HD from Cu(111), 45,51,99 HCl from Au(111), 46,100 and NO from Ru(1000) 72 found forward peaked azimuthal distributions. The additional analysis of θ f for various θ i performed in ref 72 showed that there was no a clear correlation between the final and initial incidence angles.…”

Section: Boss Results: Eley-rideal Dynamics At Off-normal Incidencementioning

confidence: 98%

Stereodynamics of Diatom Formation through Eley–Rideal Abstraction

et al. 2017

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Using adiabatic and nonadiabatic quasiclassical molecular dynamics simulations within the single adsorbate limit, we study the dependence on the incidence angle of the Eley-Rideal (ER) recombination of H 2 and N 2 on the (100) and (110) tungsten surfaces. In the nonadiabatic simulations, effects due to electron-hole pair excitations and the energy exchange between the recombination partners and the surface lattice are included in the dynamics by combining the local density friction approximation and the generalized Langevin oscillator model. Our adiabatic and nonadiabatic results, which are qualitatively similar, show that the incidence angle affects much more N 2 recombination than H 2 recombination due mainly to the higher corrugation of the potential energy surface for the former case. In particular, for N abstraction from W(110) we find a very efficient ER recombination pathway at grazing incidence angles. This new mechanism significantly influences the energy partition among the different degrees of freedom of the outgoing molecules. We also find that the energy losses only depend slightly on the incidence geometry and that, as in normal incidence, are dominated by phonons in the case of N 2 recombination and by electron-hole pair excitations in the case of H 2 recombination.

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“…Although there are indications that ER reactions may participate in heterogeneous catalysis under thermal reaction conditions, finding direct evidence has been challenging. With the exception of the first demonstration of an ER reaction in the protonation of a very large molecule [N(C 2 H 4 ) 3 N], most studies have been limited to atomic projectiles . Molecular projectiles may be less reactive or may undergo collision‐induced dissociation, which renders their participation in ER reactions more difficult to prove.…”

Section: Figurementioning

confidence: 99%

Direct Hydrogenation of Dinitrogen and Dioxygen via Eley–Rideal Reactions

Yao

Giapis

2016

Angewandte Chemie

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Most Eley–Rideal abstraction reactions involve an energetic gas‐phase atom reacting directly with a surface adsorbate to form a molecular product. Molecular projectiles are generally less reactive, may dissociate upon collision with the surface, and thus more difficult to prove that they can participate intact in abstraction reactions. Here we provide experimental evidence for direct reactions occurring between molecular N2+ and O2+ projectiles and surface‐adsorbed D atoms in two steps: first, the two atoms of the diatomic molecule undergo consecutive collisions with a metal surface atom without bond rupture; and second, the rebounding molecule abstracts a surface D atom to form N2D and O2D intermediates, respectively, detected as ions. The kinematics of the collisional interaction confirms product formation by an Eley–Rideal reaction mechanism and accounts for inelastic energy losses commensurate with surface re‐ionization. Such energetic hydrogenation of dinitrogen may provide facile activation of its triple bond as a first step towards bond cleavage.

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Eley-Rideal Reactions with N Atoms at Ru(0001): Formation of NO andN2

Cited by 26 publications

References 31 publications

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

Stereodynamics of Diatom Formation through Eley–Rideal Abstraction

Direct Hydrogenation of Dinitrogen and Dioxygen via Eley–Rideal Reactions

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