How to calculate the change of Gibbs Energy for an adsorbed hydrogen or H2O in VASP?

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...

22 March 2022 3,548 3 View