The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indicate that the adsorption of PCA on the surface of B12N12 and NiB11N12 is exothermic and favorable in thermodynamic viewpoint. Comparison results reveal that adsorption of PCA from O head on the surface of B12N12 nano cage is more favorable than other sites, and the recovery time of this site is 2.72×1022 s. The change percent of gap energy for adsorption of PCA molecule on the surface of pristine B12N12 nano cage is more than Ni doped, thereby the pristine B12N12 nano cage can be a good selected for making PCA sensor. The changes Gibbs free energies in water phase (ΔΔG(sol)) for adsorption of PCA from N and C site of PCA on the surface of B12N12 are negative and spontaneous. The atom in molecule (AIM) and reduced density gradient (RDG) results indicate that the adsorption PCA from N and C sites on the surface of B12N12 is strong covalent type, and for other sites is partially covalent bond.
