The chemisorption of O<sub>2</sub>and CO on Pt metal: An SCF-Xα study

El-Issa, B. D.; Hinchliffe, Alan

doi:10.1080/00268978000101201

Cited by 6 publications

(1 citation statement)

References 11 publications

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“…Theoretical investigations concerning the oxygen adsorption on the platinum surface were scarce until some years ago. Calculations using a cluster model − as well as a periodical approach − are available in the literature. An earlier molecular orbital study was performed by Ray and Anderson 20 using an atom superposition and electron delocalization technique.…”

Section: Introductionmentioning

confidence: 99%

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

et al. 1999

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The p(1×1) adsorption of atomic oxygen on the fcc and hcp three-fold hollow site of a Pt(111) surface has been investigated by a periodic slab model, varying the number of layers from two to four. The density functional method with local spin density approximation and with generalized gradient exchange−correlation functionals was employed using the CRYSTAL95 ab initio program. It was found that the three-layer slab model was a good compromise between accuracy and the computational time. The LDA/VWN calculations predict that the fcc-hollow site is energetically preferable by 0.29 eV compared to the hcp-hollow site. This preference is also supported by experimental data. Oxygen p(1×1) heat of adsorption of 0.61 eV calculated with the BPW91 method is in reasonable agreement with the experimentally estimated one. The corresponding equilibrium adsorbate−surface distance is 1.25 Å. Density-of-states analysis demonstrates that the formation of the Pt−O bond is mainly due to the interaction of Pt 5d xz and 5d yz orbitals of the surface platinum atom and 2p x and 2p y orbitals of the oxygen adatom. Three-dimensional difference electron density plots indicate a delocalized interaction of the oxygen adatoms to the surface.

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Section: Introductionmentioning

confidence: 99%

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

et al. 1999

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The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

Bartel

Scholz

Neumann

et al. 1984

Physica Status Solidi (b)

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(RAPW). The use of a 5d/6s basis set with VSIP's from HFS SCF calculations allows a sufficiently good coincidence of the EHT eigenvalue spectrum with the corresponding Xa-SW spectrum. Therefore a further adjusting of EHT parameters on Xu-SW results is not necessary.Mit der Xu-SW-und der EHT-Methode werden MO-Berechnungen der Cluster Pt, und Ir, vorgenommen. Die mit beiden Methoden berechneten DOS-Kurven zeigen eine relativ gute ffbereinstimmung mit denen von relativistischen Bandstrukturberechnungen (RAPW). Bei Verwendung eines 5d/6s-Basissatzes von VSIP's, die aus HFS SCF-Rechnungen ermittelt wurden, wird eine gute Ubereinstimmung der Eigenwertschemata der EHT-und Xa-SW-Methode erzielt. Eine weitere Anpassung von EHT-Parametern an Xa-SW-Ergebnissen ist daher nicht erforderlich.

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A MS Xα SCF investigation of oxygen chemisorption on silver

Kai

Jiang

1981

Chemical Physics Letters

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The chemisorption of O₂and CO on Pt metal: An SCF-Xα study

Cited by 6 publications

References 11 publications

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations

A MS Xα SCF investigation of oxygen chemisorption on silver

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The chemisorption of O2and CO on Pt metal: An SCF-Xα study

Cited by 6 publications

References 11 publications

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt6, Ir6). A Comparison between Xα‐SW and EHT Calculations

A MS Xα SCF investigation of oxygen chemisorption on silver

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The chemisorption of O₂and CO on Pt metal: An SCF-Xα study

The Electronic Structure of Octahedral Platinum and Iridium Clusters (Pt₆, Ir₆). A Comparison between Xα‐SW and EHT Calculations