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A first‐principles approach for treating wastewaters
Author(s) -
Santana Adriano,
Farinha Andreia S. F.,
Toraño Aniela Zarzar,
Ibrahim Mahmoud,
Mishra Himanshu
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26501
Subject(s) - chemistry , density functional theory , stacking , hydrogen bond , rational design , van der waals force , adsorption , aqueous solution , intermolecular force , computational chemistry , cationic polymerization , electrostatics , polarizable continuum model , solvent , solvation , organic chemistry , molecule , nanotechnology , materials science
Numerous materials are employed for the removal of contaminants from wastewaters. However, the regeneration/reuse of these materials is still seldom practiced. Quantitative insights into intermolecular forces between the contaminants and the functional surfaces might aid the rational design of reusable materials. Here, we compare the efficacies of aliphatic (C 8 H 18 ), aromatic (C 6 H 6 ), and aromatic perfluorinated (C 6 F 6 ) moieties at removing methylene blue (MB + ) as a surrogate cationic dye from water. We employed density functional theory with an implicit polarizable continuum model for water to accurately determine the contributions of the solvent's electrostatics in the adsorption process. Our calculations pinpointed the relative contributions of ππ stacking, van der Waals complexation, hydrogen bonding, and cationπ interactions, predicting that MB + would bind the strongest with C 6 F 6 due to hydrogen bonding and the weakest with C 8 H 18 . Complementary laboratory experiments revealed that, despite the similar hydrophobicity of silica beads functionalized with SiC 8 H 17 , SiC 6 H 5 , and SiC 6 F 5 groups, as characterized by their water contact angles, the relative uptake of aqueous MB + varied as SiC 6 F 5 (95%) > SiC 6 H 5 (35%) > SiC 8 H 17 (3%). This first principles‐led experimental approach can be easily extended to other classes of dyes, thereby advancing the rational design of adsorbents.