Dissociative chemisorption of H2 on Ni surface: Time‐dependent quantum dynamics calculation and comparison with experiment

1992 ◽  
Vol 96 (5) ◽  
pp. 3866-3874 ◽  
Author(s):  
Jia Sheng ◽  
John Z. H. Zhang
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
Dissociative Chemisorption ◽  
Comparison With Experiment ◽  
Surface Time ◽  
Dynamics Calculation

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.

scholarly journals A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging

2016 ◽  
Vol 7 (3) ◽  
pp. 1840-1845 ◽  
Author(s):  
Tianhui Liu ◽  
Zhaojun Zhang ◽  
Bina Fu ◽  
Xueming Yang ◽  
Dong H. Zhang
Keyword(s):  
Wave Packet ◽  
Quantum Dynamics ◽  
Azimuthal Angle ◽  
Time Dependent ◽  
Dissociative Chemisorption

A seven-dimensional quantum dynamics study for the dissociative chemisorption of H2O on Cu(111) is reported, using the time-dependent wave-packet approach.

scholarly journals Chaos in time-dependent variational approximations to quantum dynamics

1998 ◽  
Vol 57 (2) ◽  
pp. 1489-1498 ◽  
Author(s):  
Fred Cooper ◽  
John Dawson ◽  
Salman Habib ◽  
Robert D. Ryne
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
Variational Approximations

Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment

2016 ◽  
Vol 144 (16) ◽  
pp. 164706 ◽  
Author(s):  
Bin Jiang ◽  
Hongwei Song ◽  
Minghui Yang ◽  
Hua Guo
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption
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