Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles

@inproceedings{Lin2016IonicAS,
  title={Ionic Adsorbate Structures on Metal Electrodes Calculated from First-Principles},
  author={Xiaohang Lin and Florian Gossenberger and Andreas Gross},
  year={2016}
}
The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based on density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it using the coadsorption of bromide and hydrogen as an example, the interaction of nitrate with a Pb(111) electrode is addressed. A spontaneous… CONTINUE READING
1
Twitter Mention

Citations

Publications citing this paper.

References

Publications referenced by this paper.
SHOWING 1-10 OF 46 REFERENCES