| 摘要 |
- A method for determining the adsorption energy between an electrically charged adsorbent and an electrically charged adsorbate, taking into consideration electrostatic interactions between the adsorbate and the adsorbent. - The method involves constructing a simulation box (BSA) comprising said adsorbent (A, B) and said adsorbate (i+, i-), as well as another adsorbent (A', B') of the same type but of opposite charge and another adsorbate (i'+, i'-) of the same type but of opposite charge, such that said simulation box has a zero charge. The method then involves determining the adsorption energy of said adsorbates (i+, i- et i') in said first simulation box (BSA) by means of a molecular simulation and the Ewald method, and deducing therefrom the adsorption energy of said adsorbate (i+, i-) on said adsorbent (A, B). - Applicable for determining the total energy for desolvating an anion-cation pair and inserting it into the electrode of a supercapacitor. |
