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

Légaré, P.; Moussounda, P.S.; Haroun, Mohammed

doi:10.1016/j.susc.2006.05.041

Cited by 6 publications

(1 citation statement)

References 17 publications

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“…. Our observations are also reinforced by other theoretical calculations performed on butane, methoxy and water absorbed on Pt(100), Cu(100) and Au(100), respectively, and also the experimental works on the metal–hydrocarbon interaction investigated by Morikawa et al . The question about the relation of the work function and charge transfer towards oxygen should not appear here.…”

Section: Resultssupporting

confidence: 80%

Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system

N’dollo

Moussounda

Dintzer

et al. 2013

Surface & Interface Analysis

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The adsorption of methanol on flat Au (100) surface with different coverages (θ = 1.0, 0.5 and 0.25 monolayer (ML)) is studied using density functional theory. Among the three sites (top, bridge and hollow) and coverages investigated in the present work, no adsorption is stable for θ = 1.0 ML. The most energetically preferred site of adsorption for CH 3 OH is found to be the hollow site for coverages of 0.25 ML and 0.50 ML. We also find that for all adsorption sites, an increase in CH 3 OH coverage triggers a decrease in the adsorption energy. The geometric parameters, local density of states and work function changes are analysed in detail. The coadsorption of methoxy and hydrogen has also investigated. In addition, the dissociation of methanol on Au(100) has been studied, and an activation energy was found to be 1.72 eV. This result compare with existing data in the literature for Au(111) surface.

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Section: Resultssupporting

confidence: 80%

Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system

N’dollo

Moussounda

Dintzer

et al. 2013

Surface & Interface Analysis

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n-Butane dehydrogenation over Ni-Sn/SiO2: Adsorption modes and reaction paths of n-butane and 1-butene

Zhu

Wang

Zhang

et al. 2018

Applied Catalysis A: General

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Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces

Saad

Zemirli

Benakki

et al. 2012

Physica B: Condensed Matter

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

Cited by 6 publications

References 17 publications

Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system

Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system

n-Butane dehydrogenation over Ni-Sn/SiO2: Adsorption modes and reaction paths of n-butane and 1-butene

Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces

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

Cited by 6 publications

References 17 publications

Density functional theory (DFT) investigation of the adsorption of the CH3OH/Au(100) system

Density functional theory (DFT) investigation of the adsorption of the CH3OH/Au(100) system

n-Butane dehydrogenation over Ni-Sn/SiO2: Adsorption modes and reaction paths of n-butane and 1-butene

Ab-initio study of the coadsorption of Li and H on Pt(001), Pt(110) and Pt(111) surfaces

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Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system

Density functional theory (DFT) investigation of the adsorption of the CH₃OH/Au(100) system