# Modeling of photocatalytic and photoelectric devices on a macroscopic device level [closed]

As a computational materials chemist studying photocatalysis, how close to realistic systems can your modeling get?

I have a sort of high-level question about the theoretical modeling of photocatalysis. Most of the computational work on photocatalysis involves DFT calculations looking at band gaps, free energy profiles, and reaction pathways. I have also seen a handful of papers that use reactive MD to probe how the surrounding water molecules get affected by adsorbed species.

As a computational chemist or materials engineer, and you want to take your work closer to a real system, what is the logical next step? Would it be device modeling, where you take inputs from DFT (such as overpotentials), and then try to calculate the I-V curves, for instance? Are there any other multi-scale modeling techniques or coarse-grain methods that can be used?

I guess this question can be extended more generally to different classes of applications, such as $\ce{CO2}$ sensors, other electrochemical reactions, and so on. I'm not really sure what the next step would be to go beyond DFT in order to model more macroscopic length and time scales.

• At first sight the question appears overly broad for me. – Wildcat Aug 2 '15 at 18:37
• @Wildcat: I understand, but I'm not really sure about how to make it more specific. I have edited my question a bit though. – user34801 Aug 2 '15 at 20:05