Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants.

Celia Adjal, Nabila Guechtouli, Vicente Timón, Francisco Colmenero, Dalila Hammoutène

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Celia AdjalLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, University of Science and Technology Houari Boumediene (USTHB), BP32, El Alia, Bab Ezzouar, Algiers 16111, Algeria.

Nabila GuechtouliLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, University of Science and Technology Houari Boumediene (USTHB), BP32, El Alia, Bab Ezzouar, Algiers 16111, Algeria.

Vicente TimónInstituto de Estructura de la Materia, CSIC, Serrano 121, 28006 Madrid, Spain.ORCID 0000-0002-7460-7572

Francisco ColmeneroCentro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT), Avda/Complutense, 40, 28040 Madrid, Spain.ORCID 0000-0003-3418-0735

Dalila HammoutèneLaboratory of Thermodynamics and Molecular Modeling, Faculty of Chemistry, University of Science and Technology Houari Boumediene (USTHB), BP32, El Alia, Bab Ezzouar, Algiers 16111, Algeria.

Funding

European Union's Horizon 2020, Marie Skłodowska-Curie 872081Ministerio de Ciencia, Innovación y Universidades PID2020-112887GB-I00Ministerio de Ciencia, Innovación y Universidades PID2020-113084GB-I00

6 · The paper itself

Abstract

Copper squarate is a metal-organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on exploring the potential of adsorbing small pollutants, primarily greenhouse gases, with additional investigations conducted on larger pollutants. The objective is to comprehend the efficacy of this new material in single and multiple molecular adsorption processes using theoretical methods based on density functional theory. Furthermore, we find that the molecular adsorption energies range from 3.4 KJ∙mol

Indexed as

adsorption isothermscopper squarateDFTmetal–organic frameworkmolecular adsorption

Identifiers

PMID38999092

DOI10.3390/molecules29133140

PMCPMC11243752

What OpenQuestion holds

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LicenceCC BY

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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.