A Quantitative Structure-Property Relationship Study of the Adsorption of Amino Acids on Kaolinite Surfaces

Abstract

This article describes how the adsorption behaviors of various kinds of amino acids onto kaolinite surfaces were investigated by the quantum-chemical calculations and the quantitative structure-property relationships (QSPR). The QSPR results revealed that both adsorption energies of amino acids on tetrahedral Si-O and octahedral Al-O surfaces were mainly affected by the chemical potential and the negative of maximum negative charges of amino acids, which represent the electron flow and the hydrogen bonding between adsorbent-adsorbate interactions. The dispersion and polarization play a minor role in the amino acids adsorption on tetrahedral Si-O and octahedral Al-O surfaces, respectively.