Quantum chemical topological study of interaction of carbon monoxide on the Pd (112) surface

1988 ◽  
Vol 53 (9) ◽  
pp. 2064-2072 ◽  
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová ◽  
Petr Nachtigall
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Topological Method ◽  
Adsorption Of Co

Interaction of carbon monoxide with a stepped (112) Pd surface has been studied by a quantum chemical topological method. The adsorption of CO takes place preferentially in 5-fold hollow bound configurations i.e. on sites associated with steps. In all cases studied the bonding of CO molecule by carbon is energetically more favorable than that by oxygen. The dissociation of CO between neighbor 5-fold hollow positions can take place but is energetically less favorable than the nondissociative chemisorption on the same positions.

Adsorption of carbon monoxide on the iridium fcc (112) surface: Topological study

1989 ◽  
Vol 54 (3) ◽  
pp. 566-571 ◽  
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Topological Method ◽  
Dissociative Chemisorption ◽  
Semi Empirical

A semi-empirical topological method was applied to a study of an Ir(112) surface as well as to both a nondissociative and dissociative chemisorption on this surface. In all cases studied an attachment of carbon to the surface is energetically more favorable than an attachment of oxygen. The preferential capture of the CO molecule on atop sites is remarkable. The capture on n-fold hollow positions as well as the dissociative chemisorption of carbon monoxide on the Ir(112) surface are energetically prohibited.

A topological quantum-chemical study of the chemisorption of carbon monoxide on the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir

1990 ◽  
Vol 55 (8) ◽  
pp. 1907-1919
Author(s):  
Jiří Pancíř ◽  
Ivana Haslingerová
Keyword(s):  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Co Adsorption ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Dissociative Chemisorption ◽  
Frontier Orbitals ◽  
Surface Sites ◽  
Charged Surfaces ◽  
Topological Quantum

A semiempirical quantum-chemical topological method is applied to the study of the fcc (112) surfaces of Ni, Pt, Pd, Rh, and Ir and the nondissociative as well as dissociative chemisorption of carbon monoxide on them. On Ni, dissociative chemisorption is preferred to linear capture, whereas on Pd and Pt, linear capture is preferred although dissociative chemisorption is also feasible. On Rh and, in particular, on Ir, dissociative chemisorption is energetically prohibited. The high dissociative ability of the Ni surface can be ascribed to a rather unusual charge alteration and to the degeneracy of the frontier orbitals. Negative charges at the surface level are only found on the Ni and Pt surfaces whereas concentration of positive charges is established on the Rh and Ir surfaces; the Pd surface is nearly uncharged. Metals with negatively charged surfaces seem to be able to dissociate molecules of carbon monoxide. It is demonstrated that CO adsorption can take place on all metal surface sites, most effectively in the valley of the step. In all the cases studied, the attachment to the surface is found to be energetically more favourable for the carbon than for the oxygen.

Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics

2009 ◽  
Vol 113 (18) ◽  
pp. 7723-7727 ◽  
Author(s):  
Md. Khorshed Alam ◽  
Farouq Ahmed ◽  
Katsuyoshi Nakamura ◽  
Ai Suzuki ◽  
Riadh Sahnoun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbon Monoxide ◽  
Quantum Chemical ◽  
Carbon Monoxide Oxidation ◽  
Quantum Chemical Molecular Dynamics
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