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

Celia Adjal, Vicente Timón, Nabila Guechtouli, Rahma Boussassi, Dalila Hammoutène, María Luisa Senent

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Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants.Molecules (Basel, Switzerland) · 2024
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6 authors.

Celia AdjalLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, USTHB, BP32, El Alia, Bab Ezzouar,Algiers 16111, Algeria.

Vicente TimónInstituto de Estructura de la Materia, CSIC, Serrano 121, Madrid 28006, Spain.

Nabila GuechtouliLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, USTHB, BP32, El Alia, Bab Ezzouar,Algiers 16111, Algeria.

Rahma BoussassiLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, USTHB, BP32, El Alia, Bab Ezzouar,Algiers 16111, Algeria.

Dalila HammoutèneLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, USTHB, BP32, El Alia, Bab Ezzouar,Algiers 16111, Algeria.

María Luisa SenentInstituto de Estructura de la Materia, CSIC, Serrano 121, Madrid 28006, Spain.ORCID 0000-0003-1878-7377

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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 H

Identifiers

PMID37748125

DOI10.1021/acs.jpca.3c03877

PMCPMC10561263

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.