My topic for my research is "Computational investigation on MoS2 as anode material for Na ion battery using Quantum Atk software and DFT simulations" I am confused of what values should I get for adsorption energy, Maximum theoretical capacity, formation energy and open circuit voltage for good and stable Na ion battery applications.
Hi Nandita Sharma
You can look at the literature and similar works to use as a reference for the magnitude of these parameters (identify the values and why those values are acceptable for their systems, then extrapolate the idea to yours). For example, based on my experience, I have some insight into how adsorption energy and formation energy should typically behave across different systems. In other words, I can judge whether or not my obtained values make sense.
My general understanding on these two parameters: for adsorption energy, negative values indicate strong adsorption. Aim for moderate adsorption ~too strong can hinder diffusion, while too weak can cause instability. As for formation energy, negative values suggest structural stability (since Eab < Ea + Eb), reflecting a favorable thermodynamic process.
Try to think along these lines to position yourself and develop a perception for the other parameters.
Hope that helps,
Gabriel Vinicius
Gabriel Vinicius Sir, Can you provide me with the formula for open circuit voltage? I have tried many formulas but couldn't get good results
Off the top of my head, I don’t have the formula. However, this paper apparently calculates the OCV for Na-ion batteries. You can check how they did it and use their numbers as references.
10.1016/j.apsusc.2022.153354
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