Fig. 5: Electronic structure calculations on the binding between PANI and nitrate.
From: Coupling nitrate capture with ammonia production through bifunctional redox-electrodes
a Atomic Bader charges of NO3−/Cl− species bonded to the PANI. The total Bader charge was calculated on the optimized adsorbates-PANI structures, and the average values of NO3− and Cl− are presented. b Separation factors toward nitrate over chloride and difference in binding energies (BEs) for nitrate and chloride to four different PANI species. c A representation of NO3− binding to emeraldine salt (ES) form of PANI. The corresponding distances (in Å) between PANI and the adsorbates are presented. Cyan and pink correspond to positive and negative charge density differences, respectively. LS leucoemeraldine salt, ES emeraldine salt, EB emeraldine base, PS pernigraniline salt.
