Statistical Mechanics Model of Interacting Asymmetric Polyatomic Species: Application to the Adsorption of para -Aminobenzoic Acid on a V 2 O 5 Surface

Vanadium pentoxide (V2O5) holds significant potential for technologicalapplications in lithium-ion battery. The efficiency and lifespan of these batteries duringcharging cycles can be enhanced by cathode passivation, for example, using a self-assembledlayer of para-aminobenzoic acid (pABA). In this study, the adsorption of pABA on the V2O5surface was investigated using density functional theory (DFT) calculations. Thesecalculations examined the pABA-surface and pABA−pABA interactions in various adsorptionconfigurations, including molecules in both the first and second adsorption layers.Additionally, a nonideal lattice gas model combined with a statistical mechanicsinhomogeneous mean-field approximation, was developed to account for the polyatomic nature of pABA, its asymmetric linearstructure, and nearest-neighbor interactions in different adsorption configurations. The partial and overall adsorption isotherms werederived based on the interaction parameters obtained from DFT calculations. The findings reveal that a double-layer, flatconfiguration predominates at surface saturation, which is consistent with previously reported angle-resolved XPS measurements.