Journal
CHEMOSPHERE
Volume 222, Issue -, Pages 184-194Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2019.01.128
Keywords
Carbonaceous materials; Metal endocrine disruptors; Adsorption; Density functional theory
Categories
Funding
- Program for the National Natural Science Foundation of China [51809090, 51879101, 51579098, 51779090, 51709101, 51521006, 51278176, 51378190]
- National Program for Support of Top-Notch Young Professionals of China (2014)
- Program for Changjiang Scholars and Innovative Research Team in University [IRT-13R17]
- Hunan Provincial Science and Technology Plan Project [2018SK20410, 2017SK2243, 2016RS3026]
- Fundamental Research Funds for the Central Universities [531107051080, 531109200027, 531107050978]
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Adsorption behaviors and mechanisms of metal endocrine disruptors (Pb2+, Cd2+, and Hg2+) by pyrogenic carbonaceous materials including engineered carbons (biochar and activated carbon) and carbon nanomaterials (multi-walled carbon nanotubes and graphene oxide) have been investigated by experimental and density functional theory (DFT) studies. The adsorption isotherms of metal endocrine disruptors on carbonaceous materials were better fitted by Langmuir models. The adsorption capacities were in the order as follows: GO > BC600 > BC300 > CNT > AC for Pb2+, GO > BC300 > AC > BC600 > CNT for Cd2+, and GO > BC300 >= AC > CNT > BC600 for Hg2+, respectively. The OFT-computed binding energy (kcal/mol) of different oxygen-containing functional groups with metal endocrine disruptors followed the orders: (i) CM-COC-Pb (-136.70) > CM-OOO- -Pb (-91.58) > CM-CO-Pb (-33.57) > CM-OH-Pb (-4.69), (ii) CM-COO- -Cd (-45.91) > CM-COC-Cd (-4.49) > CM-OH-Cd (-3.68) > CM-CO-Cd (1.08), (iii) CM-OOO- -Hg (-25.51) > CM-COC-Hg (-3.58) > CM-OH-Hg (-0.63) > CM-CO-Hg (0.23). And -COC- has the highest binding energy for Pb2+, whereas -COC- has much lower binding energy for Cd2+ and Hg2+. Comprehensively considering OFT calculations, competitive adsorption results and the cost analysis, this work may provide insights into the design of selective adsorbent for specific contaminant. (C) 2019 Elsevier Ltd. All rights reserved.
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