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I am doing some calculations on Ethanol fuel cell. Ethanol will decompose to CO2, protons and electrons.
Could you help me how to model the Proton and electrons in POSCAR file and INCAR file? How to calculate the adsorption energy of protons on Pt surface?
And how can I get the nenergy as a function of the potential?
Thank you very much. I need it urgently.
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