Interaction of carbon dioxide and hydrogen adsorbed on iron films

Wedler, G.; Ganzmann, I.; Borgmann, D.

doi:10.1016/0169-4332(93)90253-8

Cited by 8 publications

(2 citation statements)

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“…The Interaction of a Single CO 2 Molecule with the Pt(111) and Pt(100) Cluster Surface in the Presence of H Atoms. The influence of a H atom of the environment on the stabilization of CO 2 adsorbates has been extensively discussed in relation to the mechanism of CO 2 electrooxidation on Pt. − ,− Therefore, the calculation procedure previously described was extended to determine the geometry and BE values of the most likely adsorbates that might result from the coadsorption of CO 2 and H on Pt(100) and Pt(111) cluster surfaces. In this way, the occupation of on-top, bridge, and hollow sites by H and on-top, bridge, hollow, side-on, and formate sites by CO 2 have been considered simultaneously, to compare the binding energies of the different resulting CO 2 • H adsorbates as well as their evolution under the influence of an applied electric potential.…”

Section: Resultsmentioning

confidence: 99%

“…The complete anodic stripping of reduced CO 2 adsorbates from Pt has been mainly related to the electrooxidation of CO- and CHO-type adsorbates to CO 2 . ,, Photoelectron spectroscopy has provided interesting results for the formation of both reduced CO 2 adsorbates and their decomposition products, such as formate species on Fe and Ni. , …”

Section: Introductionmentioning

confidence: 99%

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A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces

Zinola¹,

Gomis-Bas²,

Estiú³

et al. 1998

Langmuir

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The geometries and binding energies of CO2 adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended Hü ckel molecular orbital method. The polarization of the surface by an applied electric potential and coadsorption of H atoms were included in the model. For simulated applied potentials in the range -1.0 to 1.0 V, CO2 coordination geometries (side-on, formate) involving two adsorbate atoms bonded to the surface are favored, regardless the surface topology and the presence of coadsorbed H atoms. In agreement with experiment, larger binding energies are always calculated for the Pt(100) cluster surface.a VSIP ≡ valence state ionization potential. b oe1,2 ≡ orbital exponents of the base generating functions. c c1,2 ≡ linear coefficients of the double zeta Pt d-orbitals.

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