DOI: 10.1063/1.1595635. Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations

Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations

10.1063/1.1595635

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using density functional theory, the nature of the overlayer formed by dissociation of water on an oxygen covered Pt(111) surface has been studied. This overlayer has been argued to be equivalent to the reaction intermediate in the low-temperature water production reaction on Pt(111). The overlayer is assumed to be formed through either of the two reactions, 2H2Oad+Oad→3OHad+Had, or 2H2Oad+Oad→2OHad+H2Oad. Based on experimental data the products of these two reactions are reduced to two adsorbate compositions labeled OH+H2O and 2OH+H. The two compositions are analyzed in terms of their energetics, vibrational spectra, work functions, and simulated scanning tunneling microscopy (STM) images. The OH+H2O composition is found to be 1.4 eV more stable per OH+H2O compared to the 2OH+H composition. Only the vibrational spectrum corresponding to the OH+H2O composition agrees well with experiments, which provides strong additional support for this composition of the overlayer. A large redshift of the water scissoring mode is revealed for this composition. We also find a significant difference between the work functions of the two compositions, which could be used to discriminate between the two compositions. In contrast, we find our simulated STM images of both compositions to be consistent with the observed STM images.

Bibliography

Karlberg, G. S., Olsson, F. E., Persson, M., & WahnstrÃ¶m, G. (2003). Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations. The Journal of Chemical Physics, 119(9), 4865â4872.

Authors 4

G. S. Karlberg (first)
F. E. Olsson (additional)
M. Persson (additional)
G. Wahnström (additional)

References 31 Referenced 66

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Dates

Type	When
Created	22 years ago (Aug. 14, 2003, 6:32 p.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 3:32 p.m.)
Indexed	2 months ago (June 24, 2025, 9:35 p.m.)
Issued	21 years, 11 months ago (Sept. 1, 2003)
Published	21 years, 11 months ago (Sept. 1, 2003)
Published Print	21 years, 11 months ago (Sept. 1, 2003)

Funders 0

None

BibTeX

@article{Karlberg_2003, title={Energetics, vibrational spectrum, and scanning tunneling microscopy images for the intermediate in water production reaction on Pt(111) from density functional calculations}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1595635}, DOI={10.1063/1.1595635}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Karlberg, G. S. and Olsson, F. E. and Persson, M. and Wahnström, G.}, year={2003}, month=sep, pages={4865–4872} }

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  "abstract": "<jats:p>Using density functional theory, the nature of the overlayer formed by dissociation of water on an oxygen covered Pt(111) surface has been studied. This overlayer has been argued to be equivalent to the reaction intermediate in the low-temperature water production reaction on Pt(111). The overlayer is assumed to be formed through either of the two reactions, 2H2Oad+Oad\u21923OHad+Had, or 2H2Oad+Oad\u21922OHad+H2Oad. Based on experimental data the products of these two reactions are reduced to two adsorbate compositions labeled OH+H2O and 2OH+H. The two compositions are analyzed in terms of their energetics, vibrational spectra, work functions, and simulated scanning tunneling microscopy (STM) images. The OH+H2O composition is found to be 1.4 eV more stable per OH+H2O compared to the 2OH+H composition. Only the vibrational spectrum corresponding to the OH+H2O composition agrees well with experiments, which provides strong additional support for this composition of the overlayer. A large redshift of the water scissoring mode is revealed for this composition. We also find a significant difference between the work functions of the two compositions, which could be used to discriminate between the two compositions. In contrast, we find our simulated STM images of both compositions to be consistent with the observed STM images.</jats:p>",
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