scholarly journals The dissociative chemisorption of CO2 on Ni(100): A quantum dynamics study

2017 ◽  
Vol 146 (7) ◽  
pp. 074704 ◽  
Author(s):  
Azar Farjamnia ◽  
Bret Jackson
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption

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

scholarly journals Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100)

1997 ◽  
Vol 78 (18) ◽  
pp. 3583-3586 ◽  
Author(s):  
G. J. Kroes ◽  
E. J. Baerends ◽  
R. C. Mowrey
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption

The dependence of dissociative chemisorption of H2 on Pd(1 1 1) on H2 rotation: a six-dimensional quantum dynamics study

2004 ◽  
Vol 393 (1-3) ◽  
pp. 166-172 ◽  
Author(s):  
R.T van Willigen ◽  
M.F Somers ◽  
H.F Busnengo ◽  
G.J Kroes
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface

2014 ◽  
Vol 16 (45) ◽  
pp. 24704-24715 ◽  
Author(s):  
Bin Jiang ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Satisfactory Agreement ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Dissociative Chemisorption ◽  
Invariant Potential

Quantum dynamics on a permutation invariant potential energy surface for H2 dissociation on Ag(111) yield satisfactory agreement with experiment.

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.

Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

2010 ◽  
Vol 133 (14) ◽  
pp. 144308 ◽  
Author(s):  
G. P. Krishnamohan ◽  
R. A. Olsen ◽  
G.-J. Kroes ◽  
F. Gatti ◽  
S. Woittequand
Keyword(s):  
Quantum Dynamics ◽  
Dissociative Chemisorption ◽  
Bending Vibration
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