I'm a beginner with little knowledge in electrochemistry trying my hands on calculating quantum capacitance of graphene. I calculated the DOS with QE but I don't know how to proceed with the quantum capacitance formula. What should I do?
Also, must I do a charge analysis (Bader or Mulliken) to obtain the electrochemical potential?
Article Quantum Effects on the Capacitance of Graphene-Based Electrodes
This will help you.
(equation -3) David Ansi
using analytical expression of ΔQ, the quantum capacitance is written as [34](2) C Q = e 2 ∫ − ∞ + ∞ D ( E ) F T ( E − e Φ G ) d E here, FT(E) is the thermal broadening function(3) F T ( E ) = ( 4 k B T ) − 1 S e c h 2 ( E / 2 k B T ) when we calculate the quantum capacitance, and choose a temperature of 300 K.
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