Simulating and Predicting Adsorption of Organic Pollutants onto Black Phosphorus Nanomaterials

Nanomaterials

Zijun Xiao¹  Lihao Su¹  Jingwen Chen¹  Deming Xia¹  Ya Wang¹  Zhongyu Wang¹  Siyu Zhang² 

[1] Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), Dalian Key Laboratory on Chemicals Risk Control and Pollution Prevention Technology, School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;Key Laboratory of Pollution Ecology and Environmental Engineering, Institute of Applied Ecology, Chinese Academy of Sciences, Shenyang 110016, China;

关键词: black phosphorus;    nanomaterial;    pp-LFER;    density functional theory;    molecular dynamic simulation;   

DOI  :  10.3390/nano12040590

来源: DOAJ

【 摘 要 】

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 (E_ad) and adsorption equilibrium constants (K) are lacking. Herein, molecular dynamic (MD) and density functional theory (DFT) was adopted to calculate E_ad and K values. The calculated E_ad 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 E_ad and logK were developed to estimate contributions of different intermolecular interactions to the adsorption. The adsorption in the gaseous phase was found to be more favorable than in the aqueous phase, as the adsorbates need to overcome cohesive energies of water molecules onto BP. The affinity of the aromatics to BP was comparable to that of graphene. The pp-LFER models performed well for predicting the E_ad and K values, with external explained variance ranging from 0.90 to 0.97, and can serve as effective tools to rank adsorption capacities of organics onto BP.

【 授权许可】

Unknown