This question is simply: How can we use DFT in the field of electrochemistry?

What are the best resources (Books, reviews, papers, software ...) to learn about using DFT in electrochemistry? Specifically the electrochemistry of molecules.

I want to ask this open ended and broad question so that we can use this question as a space to express our thoughts on the field. I will have to start looking next year into DFT techniques to simulate electrochemical properties and I might post an answer myself when I'm ready.

  • 4
    $\begingroup$ Are you asking about the electrochemistry of molecules (small molecules, complexes etc) or electrocatalytic reactions on electrode surfaces? $\endgroup$
    – Greg
    Dec 21, 2021 at 2:59
  • $\begingroup$ Why not both ?! $\endgroup$
    – Elie H
    Dec 21, 2021 at 14:42
  • 1
    $\begingroup$ @ElieH - the issues involved with molecules vs. surfaces / materials differ considerably $\endgroup$ Dec 21, 2021 at 21:54
  • 2
    $\begingroup$ Because specific/focused questions generally get better answers and because the challenges/problems/tools and approximations can be rather different, too, just as @GeoffHutchison said already. $\endgroup$
    – Greg
    Dec 22, 2021 at 8:45
  • $\begingroup$ Okay, I will edit in a bit. $\endgroup$
    – Elie H
    Dec 23, 2021 at 14:35

2 Answers 2


"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).


DFT can be used in the field of electrochemistry to:

  • predict reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions [1].
  • investigate electrocatalytic mechanisms [2].
  • model electron transfer across metal electrode/electrolyte solution interfaces [3].

These are a few examples that, hopefully, can get you started.

  1. A. V. Marenich, J. Ho, M. L. Coote, C. J. Cramer, D. G. Truhlar, Computational electrochemistry: prediction of liquid-phase reduction potentials, Phys. Chem. Chem. Phys. 16, 15068–15106 (2014).
  2. A. Govind Rajan, E. A. Carter, Discovering Competing Electrocatalytic Mechanisms and Their Overpotentials: Automated Enumeration of Oxygen Evolution Pathways. J. Phys. Chem. C. 124, 24883–24898 (2020).
  3. R. R. Nazmutdinov, M. D. Bronshtein, T. T. Zinkicheva, D. V. Glukhov, Modeling of electron transfer across electrochemical interfaces: State-of-the art and challenges for quantum and computational chemistry. Int. J. Quantum Chem. 116, 189–201 (2016).

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