"I will have to start looking next year into DFT techniques [...]"
We have had some questions about how to get started on learning DFT here on this site before, and have received plenty of answers:
Once you learn DFT, and electrochemistry, you can put the two together to apply DFT to electrochemistry.
Much of my quantum chemistry knowledge came from working on specific projects which involved doing calculations. If you want to get a head start on the project that you're starting next year, I'd recommend to find the name of the electrochemical system that you want to simulate, and do a literature review of what DFT calculations have been done on the system in the past. Ideally you would have someone with experience in DFT working in your lab. If not, you can build your confidence by reproducing some of the DFT calculations in the papers you found during your literature review. For this you may want to first choose a software to use for your DFT calculations (perhaps Quantum ESPRESSO for free solid-state/periodic calculations or MRCC for calculations on separated molecules). When you get to more specific questions, such as:
- "how do I install this software?" or
- "why does this software not compile?" or
- "why is my input file in this software resulting in an error?" or
- "why do they use this functional instead of that one?" or
- "why are my calculated numbers not matching the ones in this paper?"
you can ask them here (after first searching the site thoroughly for similar questions, so that the question doesn't get deleted as a duplicate).