We have already done the structural relaxation and DFPT frequency calculations. Gibbs Energy for an adsorbed hydrogen is calculated by: ΔGH = ΔEH + ΔEZPE - TΔS Where, * T is temperature in Kelvin * ΔS is entropy, * ΔEH is the binding enegy, * ΔEZPE (Zero-point-energy).

Can you any one tell me in details how to get all the parameters from the calculation means T, ΔS , ΔEH , ΔEZPE? Can anyone tell me the step by step calculations by sharing the INCAR file for this as I am new for such type of calculations?

Your help is highly appreciated.

Thank You.

More Sourav Bhakta's questions See All
Similar questions and discussions