I have a two slab model of MgTiH2 and other is MgTi. When we hydrogenate MgTi +H2(gass) we will get MgTiH2. How should i calculate enthalphy, heat of reaction for this.
My guess is E(MgTiH2)-E(MgTi)-E(H2).
where E(MgTiH2) is the electronic energy of MgTiH2 and so on.
I do have the electronic energy of MgTiH2 and MgTi but for H2, I think for H2 I have to use same INCAR file as that was used for MgTiH2 and MgTi and calculate the electronic energy value for H2 dimer or molecule.?
Am I right or something else needs to be done?