Chemistry Letters, Vol.33, No.9, 1176-1177, 2004
DFT method estimation of standard redox potential of metals
The DFT method calculation was carried out to evaluate standard redox potential for metal/metal cation systems. With the Born-Haber cycle, standard redox potential is composed of the cohesive energy, ionization energy, and hydration energy. Utilizing experimental values of the cohesive energy of metals, the root-mean-square deviation of calculated and experimental values was 0.29 V for 17 ions.