An ehmo study of the interaction of CO molecules absorbed on a Ni(111) surface with neighboring CO molecules, H atoms and O atoms

Kusuma, Theresia Sita; Companion, Audrey L.

doi:10.1016/0039-6028(88)90780-7

Cited by 14 publications

(2 citation statements)

References 33 publications

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“…Kusuma and Companion [25] used EHMO theory in the investigation of CO/Ni(lll) systems. They studied the preferred orientation of the CO molecule in the presence of coadsorbed neighbours and the stability of clusters of CO, H and 0.…”

Section: Correlation Between the Experimental Stretching Frequency And The Overlap Populationmentioning

confidence: 99%

“…Different approaches can be used to predict the shift of the frequency of the C-O internal mode for CO adsorbed on transition metal surfaces [17-241. For instance, the use of the extended Hiickel molecular orbital method (EHMO) has been employed to study the stability of CO, H and 0 on Ni(ll1) surfaces [25]. In this case a linear correlation between the C-O stretching frequencies 5 and the square root of the overlap population P has been obtained.…”

Section: Introductionmentioning

confidence: 99%

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Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Olivera¹,

Leiva²,

Castro³

et al. 1993

Journal of Electroanalytical Chemistry

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In this work we perform a theoretical analysis of the shift of the observed IR reflection-absorption spectroscopy (IRRAS) band of CO adsorbed on Ptflll), Rh(ll1) and Pt(100) single crystals as a function of both the degree of CO surface coverage and the electric potential applied at either the metal-vacuum or the metal-solution interface.The wavefunctions obtained using a modified extended Hiickel molecular orbital (EHMO) method are used to predict the vibrational frequency data. The PtUlO), Rh(ll1) and Ptflll) single crystals are modelled by bilayer clusters of 25 and 22 atoms respectively. A theoretical description of the observed IRRAS shift is analysed by means of a population analysis of CO molecular orbitals, which confirms the donation-back-donation model.

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Section: Correlation Between the Experimental Stretching Frequency And The Overlap Populationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Olivera¹,

Leiva²,

Castro³

et al. 1993

Journal of Electroanalytical Chemistry

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Quantum chemical analysis of the Eley-Rideal and Langmuir-Hinshelwood mechanisms of the catalytic oxidation of carbon monoxide on the nickel surface

Pinchuk¹,

Kotlyarova²,

Пархоменко³

et al. 1996

J Struct Chem

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The studies concerned with the oxidation of carbon monoxide on the nickel surface are reviewed. The Eley-Rideal (ER) collision and Langmuir-Hinshelwood (LH) The oxidation of carbon monoxide with metal catalysts was studied by many authors [1][2][3][4]. However, there are numerous discrepancies between their results, which concern both the reaction mechanism and basic kinetic characteristics [2, 4]. In [5, 6] it is shown that during the oxidation of CO at low pressures, oxygen is irreversibly adsorbed on Pt or Pd by dissociation, and the gas-phase CO molecules react with the atomic oxygen adsorbed on the surface. This oxidation path is referred to as the Eley-Rideal (ER) collision mechanism [4]. The reality of the collision mechanism has been the subject of debate. This problem is of fundamental importance for explanation and prediction of catalytic effects. Validity of the collision mechanism means that the chemisorbed oxygen is reactive enough to interact with the oxidized substance without catalytic activation. In this case, the role of catalyst is determined only by its effect on oxygen, i.e., by the bond energies and reactivity of oxygen atoms on the surface. Unlikeliness of the collision mechanism of the reaction means that both oxygen and the oxidized substance should be catalyzed. In this case, CO can chemically interact with the catalyst to yield an activated complex involving the catalyst together with chemisorbed O and CO, i.e., the reaction follows the Langmuir-Hinshelwood (LH) adsorption mechanism [4].In [7], it was established that in the oxidation of CO on a polycrystalline plate by the LH adsorption mechanism the activation energy is 92 kJ/mole, and the interaction between oxygen and gas-phase or weakly bound CO by the ER collision mechanism occurs with zero activation energy. The activation effect of palladium catalysts on the oxidation of CO is similar to that of platinum catalysts. In the most comprehensive studies of the oxidation of CO on palladium Kiev Polytechnical Institute.

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Atomic-like states at atoms on transition metal surfaces

Knor

1993

Chemical Physics Letters

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An ehmo study of the interaction of CO molecules absorbed on a Ni(111) surface with neighboring CO molecules, H atoms and O atoms

Cited by 14 publications

References 33 publications

Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Quantum chemical analysis of the Eley-Rideal and Langmuir-Hinshelwood mechanisms of the catalytic oxidation of carbon monoxide on the nickel surface

Atomic-like states at atoms on transition metal surfaces

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