Adsorption of some substituted ethylene molecules on Pt(111) at 95 K II. A FT-RAIRS study

Bournel, Fabrice; Laffon, C.; Parent, Ph.; Tourillon, G.

doi:10.1016/0039-6028(96)00024-6

Cited by 26 publications

(18 citation statements)

References 17 publications

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“…Moreover, the observed bands at 1610 and 1672 cm -1 , which could not be characteristic of a weakly adsorbed molecular phase, suggests the presence of more tightly bonded species as it will be discussed later on. These results are in close agreement with previous infrared results, 9,11 but the reported HREELS spectrum displays more vibrational bands since it was performed in a larger wavenumber range.…”

Section: Dft Calculations and Hreels Measurementssupporting

confidence: 95%

Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

et al. 2004

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A combination of GGA total-energy calculations and vibrational spectra simulations with HREELS experiments is reported to obtain new insights in the stable adsorption modes of the acrolein molecule on the Pt(111) surface. The simulations of the EELS spectra have allowed us to interpret the evolution of the experimental spectra, as a function of gas exposure. A strongly bound and coverage dependent chemisorption structure is shown. The 1 L spectrum has been assigned to a low coverage η 3 -cis and η 4 -trans mixed phase, with the molecule lying flat on the surface and interacting by both CdC and CdO bonds. The modified spectrum for an exposure of 2 L is associated with a change in the molecule adsorption structure toward a high coverage η 2 -cis and η 2 -trans form on the surface in complete agreement with the DFT total energy results.

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Section: Dft Calculations and Hreels Measurementssupporting

confidence: 95%

Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

et al. 2004

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“…The uncertainty on the adsorption geometry from NEXAFS and UPS between p and g 2 sites is a critical issue even if the interpretation of RAIRS measurements concludes to p adsorption. This assumption is based on the comparison with dimers or polycrystals and the very weak frequency shifts observed for m(C@C) and m(C@O) [12]. However these preliminary results contrast with more recent RAIRS measurements for acrolein and crotonaldehyde on Pt(1 1 1) where the frequency shifts are stronger and where the g(C@O) coordination with the surface and the rehybridization of the C@C bond are suggested [13].…”

Section: Introductionmentioning

confidence: 63%

“…A few fundamental studies of these ethene derivatives are available in the literature. The adsorption of several multifunctional molecules has been investigated on Pt(1 1 1) at 95 K from X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS respectively), near-edge extended X-ray absorption fine structure (NEXAFS) and reflection absorption infrared spectroscopy (RAIRS) experimental techniques [10][11][12][13][14]. At this low temperature, the formed monolayer is oriented almost parallel to the surface.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

Loffreda

2006

Surface Science

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“…6 The adsorption and reactivity of 2-propenal on surfaces has also been the subject of various studies, using a large variety of methods. [7][8][9][10][11] Although a large number of studies have been devoted to the structural and vibrational properties of the ground and first excited states of gas phase 2-propenal, 2,12-16 very little is known about higher excited states. The goal of the present study is to get information on the lowest energy unoccupied molecular orbitals and on the interaction between the CϭC and CϭO * orbitals.…”

Section: Introductionmentioning

confidence: 99%

Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study

Duflot

Flament

Walker

et al. 2003

The Journal of Chemical Physics

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Articles you may be interested inSulfur 1s near edge x-ray absorption fine structure spectroscopy of thiophenic and aromatic thioether compounds J. Chem. Phys. 138, 214302 (2013); 10.1063/1.4807604 Strong double excitation and open-shell features in the near-edge x-ray absorption fine structure spectroscopy of ferrocene and ferrocenium compounds Ab initio near edge soft x-ray absorption fine structure (AI-NEXAFS) spectrum of ethyleneThe carbon and oxygen K-shell spectra of gaseous 2-propenal ͑acrolein͒ have been measured using the inner-shell electron energy loss spectroscopy method. Large scale ab initio configuration interaction calculations have been carried out to enable firm assignments of the observed bands. The overall shapes of the spectra are similar to previous low resolution monolayer and multilayer phases NEXAFS spectra recorded by photoabsorption of synchrotron radiation, but the spectral bands are much better resolved than the earlier ones. The spectra are dominated by excitation of * type states and by interaction between the CϭC and CϭO * orbitals.

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Adsorption of some substituted ethylene molecules on Pt(111) at 95 K II. A FT-RAIRS study

Cited by 26 publications

References 17 publications

Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

Coverage Dependent Adsorption of Acrolein on Pt(111) from a Combination of First Principle Theory and HREELS Study

Theoretical insight of adsorption thermodynamics of multifunctional molecules on metal surfaces

Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study

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