DFT studies of the hydroquinone adsorption on phosphorus-doped Polypyrrole

In this study, the adsorption of hydroquinone on phosphorus-doped Polypyrrole was investigated using density functional theory (DFT). Calculations are performed at two levels b۳lyp/۶-۳۱+G(d, p) and wb۹۷xd/۶-۳۱+G(d, p). The correlation-exchange function wb۹۷xd shows more negative adsorption energy for the hydroquinone adsorption. Evaluation of energy level changes of HOMO and LUMO orbitals, hardness, chemical potential, softness, electrophilicity, diploe moment, charge transfer by Molliken method and natural bond orbitals (NBO), adsorption energy, the density of states (DOS) diagrams, molecular electrostatic potential (MEP), Intermolecular distances and analysis of non-covalent interactions (NCI) have been performed. Analysis of non-covalent interactions shows more van der Waals interactions between adsorbent and adsorbates in the wb۹۷xd correlation-exchange function compared to b۳lyp.

Keywords:

Adsorption , hydroquinone , phosphorus-doped Polypyrrole , Density functional theory (DFT)