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

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.

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

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19901907 ◽

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.

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A semi—empirical quantum mechanical study of the dissociative chemisorption of hydrogen on a simulated boron surface

Journal of Colloid and Interface Science ◽

10.1016/0021-9797(73)90317-2 ◽

1973 ◽

Vol 44 (3) ◽

pp. 415-421 ◽

Cited By ~ 6

Author(s):

J.B Moffat

Keyword(s):

Quantum Mechanical ◽

Dissociative Chemisorption ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Semi Empirical

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Semi-Empirical Topological Method for Prediction of the Relative Retention Time of Polychlorinated Biphenyl Congeners on 18 Different HR GC Columns

Chromatographia ◽

10.1365/s10337-010-1696-5 ◽

2010 ◽

Vol 72 (5-6) ◽

pp. 523-533 ◽

Cited By ~ 14

Author(s):

Raouf Ghavami ◽

S. Mohammad Sajadi

Keyword(s):

Retention Time ◽

Relative Retention Time ◽

Polychlorinated Biphenyl ◽

Topological Method ◽

Relative Retention ◽

Semi Empirical

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A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1515/zkri-2014-1802 ◽

2015 ◽

Vol 230 (5) ◽

Cited By ~ 1

Author(s):

Michael Fischer ◽

Robert G. Bell

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dispersion Correction ◽

Functional Theory ◽

Guest Molecules ◽

Semi Empirical ◽

Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

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

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19882064 ◽

1988 ◽

Vol 53 (9) ◽

pp. 2064-2072 ◽

Cited By ~ 1

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.

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