Intertwined role of mechanism identification by DFT-XAFS and engineering considerations in the evolution of P adsorbents

• Published in: The Science of the total environment 2024-10, Vol.946, p.174159, Article 174159
• Main Authors: Zhao, Ruining, Li, Benhang, Chen, Siyuan, Zhang, Boxuan, Chen, Jiale, Sun, Jiahe, Ma, Xiaodong
• Format: Article
• Language: English
• Subjects: Absorbent; DFT; Engineering application; Phosphate adsorption mechanism; XAFS
• ISSN: 0048-9697; 1879-1026; 1879-1026
• DOI: 10.1016/j.scitotenv.2024.174159

Adsorption method exhibits promising potential in effectively removal of phosphate from wastewater, yet it faces tremendous challenges in practical application. Limited comprehension of adsorption mechanisms and the lack of evaluation method for scaling up application are the two main obstacles. To fully realize the practical application of P adsorbents, we reviewed advanced tools, including density functional theory (DFT) and/or X-ray absorption fine structure (XAFS) to elucidate mechanisms, underscored the significance of thermodynamics and kinetics in engineering design, and proposed strategies for regenerating and reusing P adsorbents. Specifically, we delved into the utilization of DFT and XAFS to gain insights into adsorption mechanisms, focusing on active site verification and molecular interaction configurations. Additionally, we explored precise calculation methods for adsorption thermodynamics and adsorption kinetics, encompassing thermodynamic equilibrium constants, reactor selection, and the regeneration, recovery, and disposal of P adsorbents. Our comprehensive review aims to serve as a guiding light in advancing the development of highly efficient P adsorbents for engineering applications. [Display omitted] •DFT and XAFS combinations were used to reveal the phosphate adsorption mechanism.•The application assessment of engineered phosphorus adsorbents was explored.•An accurate calculation method for thermodynamic and kinetic parameter was proposed.•Link between mechanism identification and engineering application was clarified.•Future research directions of phosphorus adsorbents were envisaged.