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Issue 21, 2013
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The interaction of H2S with the ZnO(10[1 with combining macron]0) surface

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Using density functional theory with and without Hubbard-U correction we have calculated the geometric structure and the binding energy of H2S molecules adsorbed on the main cleavage plane of ZnO. We find that H2S molecules preferentially dissociate upon adsorption, with a negligible barrier for the first and an activation energy of about 0.5 eV for the second SH bond dissociation. In the low coverage limit of individual molecules single and double dissociation are energetically almost degenerate. At higher coverage double dissociation is favored because of attractive adsorbate–adsorbate interactions. Thermodynamic analysis shows that the double-dissociated state at full saturation with a coverage of 1/2 monolayer is the most stable adsorbate structure for a wide range of temperatures and partial pressures. However, at high H2S chemical potential a full monolayer of single-dissociated H2S becomes thermodynamically more favorable. In addition, at low temperature this structure may exist as a metastable configuration due to the activation barrier for the second SH bond cleavage. Finally we show that it is thermodynamically favorable for adsorbed H2S to react with the first ZnO surface layer to form ZnS and water.

Graphical abstract: The interaction of H2S with the ZnO(10 [[1 with combining macron]] 0) surface

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Publication details

The article was received on 16 Dec 2012, accepted on 29 Mar 2013 and first published on 26 Apr 2013

Article type: Paper
DOI: 10.1039/C3CP44546A
Citation: Phys. Chem. Chem. Phys., 2013,15, 8373-8382
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    The interaction of H2S with the ZnO(10[1 with combining macron]0) surface

    J. Goclon and B. Meyer, Phys. Chem. Chem. Phys., 2013, 15, 8373
    DOI: 10.1039/C3CP44546A

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