Simulating and Predicting Adsorption of Organic Pollutants onto Black Phosphorus Nanomaterials.

ABSTRACT: Layered black phosphorus (BP) has exhibited exciting application prospects in diverse fields. Adsorption of organics onto BP may influence environmental behavior and toxicities of both organic pollutants and BP nanomaterials. However, contributions of various intermolecular interactions to the adsorption remain unclear, and values of adsorption parameters such as adsorption energies (Ead) and adsorption equilibrium constants (K) are lacking. Herein, molecular dynamic (MD) and density functional theory (DFT) was adopted to calculate Ead and K values. The calculated Ead and K values for organics adsorbed onto graphene were compared with experimental ones, so as to confirm the reliability of the calculation methods. Polyparameter linear free energy relationship (pp-LFER) models on Ead and log

SUBMITTER: Su L 

PROVIDER: S-EPMC8875661 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature