The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed.
Bibliographical noteFunding Information:
This research has been supported by the German Science Foundation (DFG) through the research unit FOR 1376 (DFG contract GR 1503/21-1 ) and by the Baden–Württemberg Foundation within the Network of Excellence Functional Nanostructures. Computer time has been provided by the BW-Grid of the federal state of Baden–Württemberg and by a computer cluster financed through the stimulus program “Electrochemistry for Electromobility” of the German Ministry of Education and Science (BMBF) . Useful discussions with Jan Rossmeisl and Wolfgang Schmickler are gratefully acknowledged.
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- Density functional theory
- Halide adsorption