Beilstein J. Nanotechnol.2014,5, 973–982, doi:10.3762/bjnano.5.111
behavior cannot be based solely on the electrochemical potential (or surface charge) but needs to resort to the molecular details of the double layer structure.
Keywords: electrocatalysis; interfacial electrochemistry; proton discharge; reactive force field; trajectorycalculations; Introduction
One of
compared reactive trajectorycalculations of proton discharge from aqueous solutions to charged platinum electrodes for pure water, for adsorbate layers with single Na+ and Cl− ions, and for an adsorbate layer with two Cl− ions. All ions have their full positive or negative elementary charge, so that no
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Figure 1:
Snapshot for a water film with two adsorbed Cl− ions (green).