The adsorption energies of atoms or molecules on any surface in a standalone DFT are inherently devoid of any temperature influence. so, let's say an atom/molecule has very weak binding, in physisorption range. Wouldn't at room temperature the binding be actually Nil or higher?


1 Answer 1


If you are calculating the interaction energy between a surface (like graphene) and a molecule (like benzene), the interaction energy that you get is different from the binding free energy because you are missing the term corresponding to T$\Delta$S in the energy. If you need to calculate the binding free energy using DFT, you will need to compute the phonon dispersion at that point, and add that to the interaction energy to get the binding free energy. Alternatively, you can use MD simulations to compute the binding free energies.

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    $\begingroup$ Just to add on, I think the supplementary information of this paper has some nice details on how we'd calculate the Gibbs free energy of adsorption, with temperature dependent terms. $\endgroup$
    – CW Tan
    Commented May 10, 2023 at 16:41

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