Hi,

I suggest you see the links on the topic.

Article Computational Approaches to Photoelectrode Design through Mo...

Article Operando Photo-Electrochemical Catalysts Synchrotron Studies

Article Numerical modeling investigations of the impact of a thin p-...

Article Photoelectrochemical Device Designs toward Practical Solar W...

Best regards

Simulation software might be useful to simulate experimental data. It does not make any sense to perform a simulation of data, if you don't have them .

Until now the processes including in water splitting that is hydrogen evolution reaction and oxygen evolution reaction are being studied for ground state configuration of any material. This simulation follow

1. Calculation of band gap using electronic and optical property

2. Calculating the band edges to determine whether they cross the reduction-oxidation potential

3. Optimization of respective atom/molecule/reaction over the catalyst getting adsorption energy and thereafter free energy change.

4. Finally the band edges will be compared to the energy barrier and if they follow the criterion where overpotential falls within the value of band edges then we can say that the catalyst is a photocatalyst.

Now the main issue is we need software that actually simulates the "light-matter interaction" so that we can find the band edges for the excited state and then these photogenerated charge carriers could be used for reactions.