scholarly journals Quantum Dynamics of Hydrogen Abstraction from Metal Surfaces.

Shinku ◽  
2002 ◽  
Vol 45 (5) ◽  
pp. 443-447 ◽  
Author(s):  
Yoshio MIURA ◽  
Hideaki KASAI ◽  
Ayao OKIJI
Keyword(s):  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Hydrogen Abstraction

CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion

2015 ◽  
Vol 17 (38) ◽  
pp. 25499-25504 ◽  
Author(s):  
Xiangjian Shen ◽  
Zhaojun Zhang ◽  
Dong H. Zhang
Keyword(s):  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Thermal Motion

Lattice thermal motion is of great importance because it has a significant effect on molecule activation on metal surfaces.

SIX-DIMENSIONAL DYNAMICS OF DISSOCIATIVE CHEMISORPTION OF H2 ON METAL SURFACES

2005 ◽  
Vol 04 (02) ◽  
pp. 493-581 ◽  
Author(s):  
GEERT-JAN KROES ◽  
MARK F. SOMERS
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Normal Incidence ◽  
Time Dependent ◽  
Dissociative Chemisorption ◽  
Generalized Gradient ◽  
Pseudo Spectral

The theory of time-dependent quantum dynamics of dissociative chemisorption of hydrogen on metal surfaces is reviewed, in the framework of electronically adiabatic scattering from static surfaces. Four implementations of the time-dependent wave packet (TDWP) method are discussed. In the direct product pseudo-spectral and the spherical harmonics pseudo-spectral methods, no use is made of the symmetry associated with the surface unit cell. This symmetry is exploited by the symmetry adapted wave packet and the symmetry adapted pseudo-spectral (SAPS) method, which are efficient for scattering at normal incidence. The SAPS method can be employed for potential energy surfaces of general form. Comparison to experiment shows that the TDWP method yields good, but not yet excellent, quantitative accuracy for dissociation of (ν = 0, j = 0) H 2 if the calculations are based on accurately fitted density functional theory calculations that are performed using the generalized gradient approximation. The influence of the molecule's vibration (rotation) is well (reasonably well) described. The theory does not yet yield quantitatively accurate results for rovibrationally inelastic scattering. The theory has helped with the interpretation of existing experimental results, for instance, by solving a parodox regarding the corrugation of Pt(111) as seen by reacting and scattering H 2. The theory has also provided some exciting new predictions, for instance, concerning where on the surface of Cu(100) H2 reacts depending on its vibrational state. Future theoretical studies of H 2 reacting on metal surfaces will likely be aimed at validating GGAs for molecule-surface interactions, and understanding trends in collisions of H 2 with complex metal surfaces.

Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination

2016 ◽  
Vol 18 (46) ◽  
pp. 31378-31383 ◽  
Author(s):  
Oihana Galparsoro ◽  
Rémi Pétuya ◽  
Fabio Busnengo ◽  
Joseba Iñaki Juaristi ◽  
Cédric Crespos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Surfaces ◽  
Hydrogen Abstraction ◽  
Hole Pair ◽  
Electronic Excitations ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
Dynamics Simulations

Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering.

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

2016 ◽  
Vol 45 (13) ◽  
pp. 3621-3640 ◽  
Author(s):  
Bin Jiang ◽  
Minghui Yang ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical ◽  
Transition Metal Surfaces ◽  
Energy Surfaces

Recent advances in quantum dynamical characterization of polyatomic dissociative chemisorption on accurate global potential energy surfaces are critically reviewed.

Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum-dynamics calculations

1999 ◽  
Vol 311 (1-2) ◽  
pp. 1-7 ◽  
Author(s):  
Andreas Eichler ◽  
Jürgen Hafner ◽  
Axel Groß ◽  
Matthias Scheffler
Keyword(s):  
Ab Initio ◽  
Quantum Dynamics ◽  
Metal Surfaces

Mode-specific quantum dynamics and kinetics of the hydrogen abstraction reaction OH + H2O → H2O + OH

2019 ◽  
Vol 21 (43) ◽  
pp. 24054-24060
Author(s):  
Rui Zheng ◽  
Yongfa Zhu ◽  
Hongwei Song
Keyword(s):  
Synergistic Effect ◽  
Quantum Dynamics ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Bending Modes ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction ◽  
Specific Quantum

The synergistic effect between the reactant stretching and bending modes on promoting the reaction.

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