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1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment

Identificadores del recurso

Catalysis Science and Technology 14.22 (2024): 6573-6583

2044-4753 (print)

2044-4761 (online)

http://hdl.handle.net/10486/716103

10.1039/d4cy00969j

6573

6583

Procedència

(Biblos-e Archivo)

Fitxa

Títol:: 1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment
Tema:: Pyridyl; Bromine Compounds; Ethane; Metalorganic Frameworks; MOFs; Photocatalytic; Química
Descripció:: One of the key factors determining the photocatalytic capacity of a compound is its optical band gap, which, within an optimal range, maximizes the absorption and utilization of solar light. Recent research shows that modifying organic ligands and metal centers in metal-organic frameworks (MOFs) plays a crucial role in tailoring specific band gap characteristics. Many research articles use different structural MOF motives for photocatalysis, but few delve into band gap engineering using quantum chemistry calculations. Density functional theory (DFT) has been widely used to understand the possible mechanisms of action of some photocatalysts, but few studies directly relate the band gap to the ligands present in the compounds. In our study, DFT calculations are used to get a deeper understanding of the relationship between crystal and band structures aimed at predicting and enhancing the photocatalytic properties of new isostructural coordination polymers (CPs) with the general formula [ZnX2(L)2]n or [Cu2X2(L)]n from X = Cl and Br to X = I, and from 1,2-bis(4-pyridyl) ethane (BPE) to 1,2-bis(4-pyridyl)ethylene (BPEE) offering significant time and cost savings by enabling predictions. Despite the good band gap value of [ZnI2(BPEE)2]n, all members of the Zn/BPEE family show partial hydrolysis in water, which limits their use as photocatalysts. However, the 2D [Cu2X2(BPEE)]n (X= Cl, Br, and I) CPs are more insoluble and stable in water. Following the DFT results, the study of [Cu2I2(BPEE)]n as photocatalysts with water-persistent organic dyes (methylene blue (MB), methyl orange (MO), and tartrazine (Trz)) has been done. This approach allows us to assess whether the experimental synthesis of novel compounds with improved optical properties is worthwhile for their potential use as heterogeneous photocatalysts for water remediation; This work has been supported by MCINN/AEI/10.13039/ 5011000011033 under the National Program of Sciences and Technological Materials (PID2022-138968NB-C21, PID2022138968NB-C22, PID2022-138470NB-I00, TED2021-129810BC22, and TED2021-131132B-C22) and by the Basque Government (T1722-22). The authors thank to the Single Crystal XRD laboratory, to the Universidad Autónoma de Madrid (UAM), and to the Servicio Interdepartamental de Investigación (SIdI), for the use of their scientific equipment
Idioma:: English
Relació:: Gobierno de España. PID2022-138968NB-C21; Gobierno de España. PID2022-138968NB-C22; Gobierno de España. PID2022-138470NB-I00; Gobierno de España. TED2021-129810BC22
Autor/Productor:: García Hernán, Andrea; Aguilar-Galindo Rodríguez, Fernando; Castillo, Óscar; Amo Ochoa, María Pilar
Editor:: Royal Society of Chemistry
Otros colaboradores/productores:: UAM. Departamento de Química; UAM. Departamento de Química Inorgánica
Drets:: http://creativecommons.org/licenses/by/4.0/; open access
Data:: 2024-09-18
Tipo de recurso:: journal article; info:eu-repo/semantics/publishedVersion
Format:: application/pdf

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