Heey Ayaz Mahsud

It's hard to come up with a general recipe for ORR calculations without knowing the 'boundary conditions.' To properly account for the free energy change for each ORR step, it is important to know which material you're working with. For example, is it magnetic? Is it 2D-like? Does it have strongly correlated electrons, f-electrons, etc.? Each of these material types will require specific VASP tags to account for key properties. Failing to properly model the properties of the material's surface will lead to inaccurate (unrealistic) results. So, I have done OER calculations on Co-decorated Pt, and for that, I had to enable the magnetism-related VASP tags to properly accommodate the magnetization contribution of the Co atoms.

Are you aware of these things and just need to know how to obtain the one-set potential?

Best,

Gabriel Vinicius