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

[Display omitted] •Organo-functionalized SiO2 were synthesized by a silylation reaction.•Adsorptivity was evaluated on the basis of per functional group.•EDTA exhibited a much better affinity toward heavy metals.•Adsorption sites and configurations were discerned.•Adsorption mechanism was proposed by experimental and theoretical studies. Organo-functionalized SiO2 nanoparticles are regarded as promising adsorbents for capture of heavy metals. However, actual adsorptivity of a specific functional group onto SiO2 surface is unclear, thus extending a debate on which type of organic group possesses a better affinity toward heavy metals. Herein, surface functionalization of SiO2 with different groups (i.e., -EDTA (ethylenediamine triacetic acid), -COOH, -SO3H, -SH and -NH2) were achieved by a facile silylating reaction. Batch experiments indicated that adsorption capacity of SiO2 was remarkably improved by surface functionalization. Quantitative analysis manifested that one mole of EDTA grafted onto SiO2 surface can adsorb 1.51 mol of Pb(II) ions, which was 7.7, 17.1, 28.4 and 50.2-fold larger than those of COOH-, SO3H-, SH- and NH2-functionalized SiO2, respectively. This is first time to evaluate adsorptivity of functionalized SiO2 on the basis of per effective functional group, which may repair deficiency of conventional assessment method that calculated on the basis of per unit mass. Further, adsorption mechanism of these functionalized SiO2 were identified and uncovered by experimental and theoretical studies. This work not only develops an efficient adsorbent for heavy metal remediation but also provides a valuable insight for evaluation and design of novel SiO2-based materials.