Dear Ehab,

Please refer to this question, you might find the answers there helpful for you.

t.ly/eZ32R

All the best, Moyassar

Thanks Moyassar , it is really helpful discussion .

You can use this tutorial file on ab initio redox potential calculations and a paper about it.

Thank you seyedeh for your help

Cossi, M., M. F. Iozzi, A. G. Marrani, T. Lavecchia, P. Galloni, R. Zanoni, and F. Decker. "Measurement and DFT Calculation of Fe (cp) 2 Redox Potential in Molecular Monolayers Covalently Bound to H− Si (100)." The Journal of Physical Chemistry B 110, no. 46 (2006): 22961-22965.

Article Computational Redox Potential Predictions: Applications to I...

Hey Ehab,

this publications might help you.

Tailoring the Electron-Rich Moiety in Benzothiadiazole-Based Polymers for Efficient Photocatalytic Hydrogen Evolution Reaction

DOI: 10.1021/acs.jpcc.9b06057

On the Design of Donor-Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory Based Assessment

DOI:10.1021/acs.jpcc.8b09408