My Community

Hello:

I'm wondering if it is necessary to include on-site Coulomb energy when you are performing DFT calculations over surface transition metals (even metal oxides with this kind of metals), when you are studying adsorption, desorption or dissociation energies. I mean, for example, a system of an X molecule and a Rh surface to investigate dissociation energies of this molecule, do I have to use DFT+U correction? or just avoiding the use of a U value.

Thanks for your answers...

Not by default. It depends on the degree of weirdness of you pure DFT solution. ;-)

Cheers,

Alex

Let s say that for some metal oxides it s been proven that using DFT+U gives you more accurate results than DFT (comparing to experimental results)

So it s better to use DFT+U for those system such as Co3O4.

Cheers