Evaluating the adsorptivity of organo-functionalized silica nanoparticles towards heavy metals: Quantitative comparison and mechanistic insight.

Organo-functionalized SiO nanoparticles are regarded as promising adsorbents for capture of heavy metals. However, actual adsorptivity of a specific functional group onto SiO surface is unclear, thus extending a debate on which type of organic group possesses a better affinity toward heavy metals. Herein, surface functionalization of SiO with different groups (i.

Optimization of adsorption configuration by DFT calculation for design of adsorbent: A case study of palladium ion-imprinted polymers.

Trial-and-error method is widely used to seek an efficient adsorbent, although it is time- and money-consuming. Rationally design of functional materials via theoretical calculation is an emerging and appealing strategy in material science. However, exploiting of theoretical calculation for assistance of adsorbent design is rarely to be attempted despite it is usually utilized to explore the adsorption mechanism.