A DFT investigation of methane molecular adsorption on Pt(100)

Moussounda, P.S.; Haroun, Mohammed; M’Passi-Mabiala, B.; Légaré, P.

doi:10.1016/j.susc.2005.07.029

Cited by 32 publications

(9 citation statements)

References 35 publications

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“…As it has been obeserved in Ref. [52] and confirmed in our calculations ( Table 1) the CH 4 −Pt interaction is generally very weak, and the potential energy surface is relatively uncorrugated (i.e. insensitive to the methane orientation).…”

Section: Ch 4 On Pt(100)supporting

confidence: 86%

Periodic subsystem density-functional theory

Genova¹,

Ceresoli²,

Pavanello³

2014

The Journal of Chemical Physics

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By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

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Section: Ch 4 On Pt(100)supporting

confidence: 86%

Periodic subsystem density-functional theory

Genova¹,

Ceresoli²,

Pavanello³

2014

The Journal of Chemical Physics

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“…40 meV per carbon atom in good agreement with our previous estimate of the methane adsorption energy on the same surface (ca. 50 meV depending on the adsorption site) [4]. This is somewhat lower than but in the range of experimental values reported by previous authors (60 meV) [10] for n-alkane molecules.…”

Section: Resultsmentioning

confidence: 46%

“…We considered recently the adsorption of methane on a Pt(1 0 0) surface [4] with ab initio calculations. This first study provided evidences of Pt-molecule electrons mixing although the adsorption energy is low (about 50 meV).…”

Section: Introductionmentioning

confidence: 99%

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Theoretical simulation of butane isomers adsorption on a Pt(100) surface

2006

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“…This result is consistent with the fact that at finite temperature a one-dimensional system does not show any phase transition. Since Pt and Ni surfaces are known to have specific catalytic properties [25], NiPt alloy systems have been the subject of intensive theoretical as well as experimental investigations [1][2][3][4][5][6]. As an example test, we focus now on the application of Eq.…”

Section: Original Papermentioning

confidence: 99%

Model for magnetic–nonmagnetic binary alloys

Razafimandimby

Randrianasoloharisoa

Rakotomahevitra

et al. 2007

Physica Status Solidi (b)

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PACS 75.50.Cc An extension of a mean-field approximation (MFA) developed within standard basis operators (SBO) is used to study magnetism in magnetic -nonmagnetic binary alloys. The Curie temperature is calculated from the free energy within the framework of the present approach. The calculated results are in fair agreement with the theoretical results of other research groups for the same problem but utilizing other methods. Finally, the case of NiPt alloys is briefly examined as an example test for the comparison with experiment.

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A DFT investigation of methane molecular adsorption on Pt(100)

Cited by 32 publications

References 35 publications

Periodic subsystem density-functional theory

Periodic subsystem density-functional theory

Theoretical simulation of butane isomers adsorption on a Pt(100) surface

Model for magnetic–nonmagnetic binary alloys

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