The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon
Celia Adjal,
Vicente Timón,
Nabila Guechtouli
et al.
Abstract:The density functional
theory (DFT) is applied to theoretically
study the capture and storage of three different nitro polycyclic
aromatic hydrocarbons, 4-nitrophenol, 2-nitrophenol, and 9-nitroanthracene
by activated carbon, with and without the presence of water. These
species are pollutants derived from vehicle and industry emissions.
The modeling of adsorption is carried out at the molecular level using
a high-level density functional theory with the B3LYP-GD(BJ)/6-31+G(d,p)
level of theory. The adsorption… Show more
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