Adsorption and dissociation of CO on Ni(111) and stepped Ni(111); An extended huckel molecular orbital investigation

Langeveld, van Ad Dick; Koster, de A; Santen, van Ra Rutger

doi:10.1016/0039-6028(90)90432-8

Cited by 25 publications

(14 citation statements)

References 44 publications

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“…Since the calculations that were carried out were dealing with a qualitative relationship, a system that has three layers of atoms was decided to be sufficient. This is also consistent with calculations reported in the literature (9,10].…”

Section: Chapter 6 Simplificationssupporting

confidence: 94%

“…Kumbhar and Rajadhyaksha have employed extended Hlickel calculations in studying adsorption of carbon monoxide on nickel and copper [12]. And, the adsorption of carbon monoxide was also studied by Langeveld, Koster, and Santen on nickel using this method [9]. Some factors that have been considered are the location of the hydrogen atoms on the surf ace, charge on the metal surface, and the coverage of hydrogen atoms on the metal plots have also been used to understand the surface interactions between the metal and hydrogen.…”

Section: Appendixbmentioning

confidence: 99%

“…As discussed by Roald Hoffmann a typical choice of three or four layers is used [7]. Some calculations have used two layers for their system [9,10]. The calculations conducted in this study consisted of three layers, thereby representing the bulk atom with the middle layer.…”

Section: Chapter 6 Simplificationsmentioning

confidence: 99%

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Extended Hückel calculations on hydrogen evolution at metal surfaces

Poock¹

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Section: Chapter 6 Simplificationssupporting

confidence: 94%

Section: Appendixbmentioning

confidence: 99%

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Extended Hückel calculations on hydrogen evolution at metal surfaces

Poock¹

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“…In addition, it allows qualitative comparisons between systems of similar geometrical and/or compositional atomic distributions. 28 The atomic parameters used in this work comprise the Slater exponents (SE's) for atomic orbitals and the corresponding ionization potentials (IP's). For Pd, 5s 5p 4d (double) Slater basis sets have been used, as well as 2s 2p for C, N and O.…”

Section: Theoretical Considerationsmentioning

confidence: 99%

“…Nevertheless, their qualitative predictions are correct when they are expressed in a relative way, as was shown in a wide variety of results. 39,28 Looking at the E ads values, they show that the high coordination sites are more favored. This observation is in agreement with the experimental data provided by X-ray photoelectron diffraction measurements 40 and with other theoretical results obtained for NO/Pd and NO/Rh.…”

Section: Molecular No Adsorption; Comparison With Comentioning

confidence: 99%

NO ADSORPTION ON Pd(111): THE FORMATION OF THE ISOCYANATE GROUP

2001

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The reactive behavior of NO on Pd(111) has been studied using a semiempirical theoretical method. The adsorption sites and the related electronic structure have been considered. In particular, the dissociation process has been studied and compared with CO. Different dissociation mechanisms have been proposed and the formation of NCO species has been considered. The results follow the trends reported in the experimental literature.

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Molecular Modeling of Heterogeneous Catalytic Reactivity

Santen

Neurock

2002

Encyclopedia of Catalysis

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The approach to model heterogeneous catalysis based on mechanistic molecular insights derived from quantum chemical methods is explained by addressing key fundamental issues that control catalysis and using many examples. The Sabatier principle is used as the leading concept to understood and predict catalyst activity—catalyst composition relationships. The reaction energy diagram approach is used to help assess rate‐limiting steps and selectivity principles for catalytic reaction. In order to predict catalytic kinetics, quantum chemical mechanistic information has to be complemented with information on the effects of reaction environment on the elementary steps. This includes changes due to interactions between adsorbed species as well as adsorbate‐induced surface reconstruction. QM results can subsequently be used along with transition state reaction theory to predict elementary rate constants for elementary steps that make up the overall catalytic cycle. This information along with data on the effects of the reaction environment provide the input for dynamic Monte Carlo methods that can ultimately simulate overall catalytic kinetics. This approach can be used to follow both catalytic activity as well as selectivity. Periodic trends in surface reactivity are discussed for transition metal oxide, reducible oxide, hydrodesulfurization, and zeolite catalysis.

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Adsorption and dissociation of CO on Ni(111) and stepped Ni(111); An extended huckel molecular orbital investigation

Cited by 25 publications

References 44 publications

Extended Hückel calculations on hydrogen evolution at metal surfaces

Extended Hückel calculations on hydrogen evolution at metal surfaces

NO ADSORPTION ON Pd(111): THE FORMATION OF THE ISOCYANATE GROUP

Molecular Modeling of Heterogeneous Catalytic Reactivity

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