Dataset Information

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon.

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 energies of polluting gases considered isolated and in a humid environment are compared to better understand the role of water. The calculations reveal different possible pathways involving the formation of chemical bonds between adsorbent and adsorbate on the formation of intermolecular van der Waals interactions. The negative adsorption energy on AC for the three species is obtained when they are treated individually and in mixture with H₂O. The basis-set superposition error, estimated using the counterpoise correction, varies the adsorption energies by 2-13%. Dispersion effects were also taken into account. The adsorption energy ranges from -10 to -414 kJ/mol suggesting a diversity of pathways. The resulting analysis suggests three preferred pathways for capture. The main pathway is physical interaction due to π-π stacking. Other means are capture due to the formation of hydrogen bonds resulting from water adsorbed on the surface and the simultaneous adsorption of pollutant and water where water can act as a link that promotes adsorption. The thermodynamic properties give a clue to the most eco-friendly approaches for molecular adsorption.

SUBMITTER: Adjal C

PROVIDER: S-EPMC10561263 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon.

Adjal Celia C Timón Vicente V Guechtouli Nabila N Boussassi Rahma R Hammoutène Dalila D Senent María Luisa ML

The journal of physical chemistry. A 20230925 39

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. ...[more]

PMID: 37748125

Similar Datasets

Project description:Knowledge of organic compounds adsorption by adsorbents is essential for evaluating the environmental fates of organic compounds and removing them from the environment. Linear adsorption, as a supplement to the traditionally nonlinear adsorption, was previously proposed for the linear sorption of organic compounds on the mesoporous surface of carbon nanotubes (CNTs) in multi-solute system. However, CNTs are not the ideal adsorbent to verify the linear adsorption mechanism, because of their partition-like phase components such as mobile graphene layers that could be responsible for the linear sorption through linear partition mechanism instead, and thus the linear adsorption theory was argued. In this study, therefore, mesoporous activated carbon (MAC), widely accepted as the model free of partition phase components, was selected as an adsorbent to investigate the adsorption of typical organic compounds in the bi-solute system for verifying whether the linear adsorption phenomenon existed or not. The isotherm of nitrobenzene on MAC was changed from nonlinear to linear with 4-nitrophenol up to 1400 mg/L, and the linear isotherm slope decreased more as 4-nitrophenol concentration increased until 4000 mg/L. It agreed with the characteristics of adsorption (i.e., competition) but not partition (i.e., noncompetition), confirming the existence of linear adsorption. The isotherm linearity was attributed to the reduction of adsorption interactions by displacement and multilayer adsorption. Moreover, linear adsorption of apolar compounds on MAC could occur with apolar or polar competitors, while for polar compounds, linear adsorption could occur with only polar competitors. The observed linear sorption and the competition of organic compounds in the bi-solute system on MAC free of partition phase components verified that the linear adsorption existed, which gives a new insight into the adsorption theory for organic compounds. The results could provide better fundamental theory of adsorption for improving the accuracy of environmental risk assessment of organic pollution and enhancing the efficiency of organic pollution control in the environment.

Project description:Microplastics (MPs) are persistent tiny pieces of plastic material in the environment that are capable of adsorbing environmental organic pollutants from their surroundings. The interaction of MPs with organic pollutants alters their environmental behavior, i.e., their adsorption, degradation and toxicity, etc. Polyethylene (PE) is the most widely used plastic material. The environmental weathering of PE results in changes to its surface chemistry, making the polymer a much better vector for organic pollutants than virgin PE. In this study, a laboratory-accelerated weathering experiment was carried out with a virgin PE film and an oxidatively degradable PE (OXO-PE) film, i.e., PE modified by the addition of a pro-oxidant catalyst. The degradation of PE and OXO-PE was assessed through Fourier transform infra-red (FTIR) spectroscopy and their wettability was measured by contact angle (CA) measurements. Their thermal properties and morphology were studied using thermogravimetric analyses (TGA) and scanning electron microscopy (SEM), respectively. Further, the adsorption of two model organic pollutants onto weathered and virgin PE was analyzed. Triclosan (TCS) and methylparaben (MeP) were chosen as model organic pollutants for the adsorption experiment due to their frequent use in the cosmetics industry, their uncontrolled release into the environment and their toxicity. The adsorption of both model pollutants onto PE and OXO-PE MP was analyzed by using gas chromatography with a flame ionization detector (GC-FID). The adsorption of MeP onto OXO-PE was higher than onto PE MPs. However, TCS showed insignificant adsorption onto PE and OXO-PE. When both pollutants were present simultaneously, the adsorption of TCS onto both PE and OXO-PE was significantly influenced by the presence of MeP. This result demonstrates that the adsorption behavior of one pollutant can be significantly altered by the presence of another pollutant. Both the effect of weathering on the adsorption of organic pollutants as well as the interaction between organic pollutants adsorbing onto MPs is highly relevant to actual MP pollution in the environment, where MPs are exposed to weathering conditions and mixtures of organic pollutants.

Project description:This study investigated the removal of Total Organic Carbon (TOC) from produced water by batch adsorption process using adsorbents developed from Multi-Walled Carbon Nanotubes (MWCNTs). The MWCNTs, synthesized by catalytic chemical vapour deposition method using kaolin-supported tri-metallic (iron-cobalt-nickel) catalyst were purified by H2SO4/HNO3 and then functionalized with 1-pyrenebutanoic acid N-hydroxyl succinimidyl ester (PSE). The raw, purified and functionalized MWCNTs were characterized by High Resolution Scanning Electron Microscopy (HRSEM), High Resolution Transmission Electron Microscopy (HRTEM), Brunauer-Emmett-Teller (BET) and Fourier Transform Infrared Spectroscopy (FTIR). In the results, HRSEM/HRTEM revealed the structure, purity and also confirmed the attachment of the PSE molecule onto the nano-adsorbent(s). The BET surface areas of MWCNTs, PMWCNTs and FMWCNTs were 970.17, 869.25 and 831.80 m2/g, respectively while the FTIR established the existence of surface functional groups. The functionalized MWCNTs (FMWCNTs) nano-adsorbent showed superior performance efficiency (93.6%) than the purified MWCNTs (PMWCNTs) (79.2%) as examined under the same batch adsorption condition: 0.02 g adsorbent dosage, 10-90 min contact time and 30 °C solution temperature probably, due the improved wettability resulted from incorporation of PSE. Subsequently, Central Composite Design (CCD) was applied to optimize the process parameters for the sorption of TOC onto FMWCNTs. The CCD in the response surface methodology predicted 260 mg/g adsorption capacity of FMWCNTs in the removal of TOC at the optimum condition of 49.70 min contact time, 34.81 °C solution temperature, and 0.02 g adsorbent dosage. The kinetics data were best described by pseudo-second-order model and thermodynamic parameters suggested that the process was feasible, spontaneous and exothermic. It can be inferred from the various analysis conducted that the developed FMWCNTs nano-adsorbent is effective for removal of TOC from oil-produced water and may be explored for removal of organic contaminants from other industrial wastewater.

Dataset Information

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon.

Publications

The Role of Water in the Adsorption of Nitro-Organic Pollutants on Activated Carbon.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets