UT theoretical chemistry code forum

Hmmm... That sounds a bit weird. It is quite strange that there are many papers out there reporting rather different d-band-center value for Cu. It sort of convinced me that Cu should have a lower d-band-center and thus a much weaker H2 or O2 adsorption property. Actually I found a picture from Hamm...

Dear Admin, I have trouble getting a correct relative value of d-band center in Cu vs. Pt. I've chosen a fixed energy range [-15,5] eV to include all metallic d states below Fermi level and a certain amount states above. The value for Pt is -2.29, while for Cu I get -2.21. It is in contradiction wit...