Activation energy from total energies with more than one surface species

[emdlid]

Hej,
as it is defined now, the activation energy for a transition state is calculated from the initial total energies of the reactants. But if one has more than one reactant adsorbed on the surface, then one is double counting for the surface. Maybe you haven't encountered that problem, because in the presented examples you use either scaling relations or reactions which include only one surface species and gas-phase molecules. I can find a workaround, but maybe one could implement something avoiding this problem.
Elisabeth

[aab64]

Hej Elisabeth,

Thanks for the question! The TS argument to the reaction class can be a list of states and it is currently intended that one should balance the stoichiometry when setting up the reaction as one would if one were calculating the energies manually.

Please correct me if this is not what you mean: if, for example, I have O.Pd111 and CO.Pd111 from separate DFT calculations, and I wanted to model the reaction CO* + O* -> CO2(g) + 2* using a transition state CO-O.Pd111 from a third DFT calculation, then I would need to specify in the list for the TS for the reaction both CO-O.Pd111 and Pd111 (a clean surface) in order to balance the energies since my reactant states each include the energy of a surface and the calculated TS only accounts for one surface.

One could also have CO+O on the same Pd111 surface as the initial state for this reaction, and then the final state would need to be a single Pd111 surface of the same size to get the correct reaction energy.

Astrid