Using Molecular Reflectivity to Explore Reaction Dynamics at Metal Surfaces

Dı́az, Cristina; Martín, Fernando

doi:10.1007/978-3-642-32955-5_4

Cited by 2 publications

(1 citation statement)

References 123 publications

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“…Computational studies of dynamics usually involve a large number of DFT calculations and interpolation between them to create a potential energy surface; classical or quasiclassical trajectories are then run on this potential energy surface. 605…”

Section: Dynamics Of O 2 Dissociationmentioning

confidence: 99%

O₂ Activation 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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Section: Dynamics Of O 2 Dissociationmentioning

confidence: 99%

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

et al. 2017

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Dynamics Studies of O₂ Collision on Pt(111) Using a Global Potential Energy Surface

Zhou

et al. 2020

J. Phys. Chem. C

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The dynamics of O2 collision on Pt(111) has been studied by molecular dynamics simulations using a global potential energy surface (PES), which was developed by fitting ∼4800 plane-wave density functional theory points using the permutation invariant polynomial-neural network method. The simulations were performed for the normal and off-normal incidences at a wide range of incident energies and surface temperatures. A generalized Langevin oscillator model was used to incorporate the molecule–surface coupling that plays an important role in this collision process. The trapping probability, final energy distribution, scattering angle distributions of scattered molecules, and the energy transfer to surface distribution were determined and analyzed. The PES shows an activated path to the chemisorption states, as the trapping probability directly increases with incident energy (larger than 0.1 eV) to reach a maximum and then decreases at high incident energy. The trapping probability obviously reduces by raising surface temperature at low incident energy because the initial kinetic energy of molecule is more likely to be dissipated into surface motions than molecular internal ro-vibrational modes. Additional parallel momentum of off-normal incidence leads to a strong suppression of the trapping probability, caused by the energetic corrugation of the lateral barrier heights. The scattering angular distributions are found to be quasispecular and the final translational energy slightly increases with scattering angle deviating significantly from the hard-cube model, indicating the nonconservation of parallel momentum during the collision on the corrugate PES.

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Using Molecular Reflectivity to Explore Reaction Dynamics at Metal Surfaces

Cited by 2 publications

References 123 publications

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Dynamics Studies of O₂ Collision on Pt(111) Using a Global Potential Energy Surface

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Using Molecular Reflectivity to Explore Reaction Dynamics at Metal Surfaces

Cited by 2 publications

References 123 publications

O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Dynamics Studies of O2 Collision on Pt(111) Using a Global Potential Energy Surface

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Product

Resources

About

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

O₂ Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts

Dynamics Studies of O₂ Collision on Pt(111) Using a Global Potential Energy Surface