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Issue 3, 2013
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Ab initio study of the electrochemical H2SO4/Pt(111) interface

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Abstract

The co-adsorption of H3O+ and/or H2O on SO42−/Pt(111) has been studied on the basis of DFT calculations. Several combinations of co-adsorbates have been considered in order to determine the most stable configuration. We find an adlayer of H3O+ coadsorbed with SO42−/Pt(111) having either none or one additional H2O molecule. When including the effects of an external electrode potential the nature of the adlayer is modified. This is also reflected in the behavior of the electrostatic potential normal to the surface, which should be directly comparable to future distance tunneling spectroscopy measurements.

Graphical abstract: Ab initio study of the electrochemical H2SO4/Pt(111) interface

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Publication details

The article was received on 31 Aug 2012, accepted on 12 Nov 2012 and first published on 12 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP43054A
Phys. Chem. Chem. Phys., 2013,15, 992-997

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    Ab initio study of the electrochemical H2SO4/Pt(111) interface

    A. Comas-Vives, J. Bandlow and T. Jacob, Phys. Chem. Chem. Phys., 2013, 15, 992
    DOI: 10.1039/C2CP43054A

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