► The linear sweep voltammogram (LSV) due to acetate and phosphate anion adsorption is simulated using the DFT results. ► The inclusion of solvation at the electrochemical interface is necessary for accurately predicting the adsorption peak position. ► The Langmuir model is sufficient for predicting the adsorption peak shape, indicating coverage effects are minor in altering the LSV for acetate and phosphate adsorption