Ionic adsorbate structures on metal electrodes calculated from first principles
نویسندگان
چکیده
1 The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based 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 co-adsorption of bromide and hydrogen as an example, the interaction of nitrate with a Pb(111) electrode is addressed. A spontaneous reconstruction of the uppermost Pb layer is observed leading to the formation of a salt-like layer.
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