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Bojidarka B. Ivanova

Mr. Bhola,

This depends on the properties of interest.

Kartavya Bhola

Respected Dr. Ivanova,

System: Transition metal oxide

Interest: Adsorption energy/reaction energy

Functional I use: PBE

THe question is since the nature of forces in the transition metal oxide are also short range forces, can we still use vDW functionals/corrections to correctly define the adsorption thermodynamics or substrate/surface interactions or will the metal oxide forces interfere with the values?

unlike in the case of the metals where the vdw correction will focus only on the adsorbate-surface interaction and should be used.

Thank you

Regards,

Bhola