دورية أكاديمية
Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study
| العنوان: | Assessing the Novel Mixed Tutton Salts K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 for Thermochemical Heat Storage Applications: An Experimental–Theoretical Study |
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| المؤلفون: | João G. de Oliveira Neto, Jailton R. Viana, Antonio D. da S. G. Lima, Jardel B. O. Lopes, Alejandro P. Ayala, Mateus R. Lage, Stanislav R. Stoyanov, Adenilson O. dos Santos, Rossano Lang |
| المصدر: | Molecules, Vol 28, Iss 24, p 8058 (2023) |
| بيانات النشر: | MDPI AG, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Organic chemistry |
| مصطلحات موضوعية: | single-crystal growth, mixed Tutton salts, Hirshfeld fingerprint plots, DFT calculations, thermochemical compounds, Organic chemistry, QD241-441 |
| الوصف: | In this paper, novel mixed Tutton salts with the chemical formulas K2Mn0.03Ni0.97(SO4)2(H2O)6 and K2Mn0.18Cu0.82(SO4)2(H2O)6 were synthesized and studied as compounds for thermochemical heat storage potential. The crystallographic structures of single crystals were determined by X-ray diffraction. Additionally, a comprehensive computational study, based on density functional theory (DFT) calculations and Hirshfeld surface analysis, was performed to calculate structural, electronic, and thermodynamic properties of the coordination complexes [MII(H2O)6]2+ (MII = Mn, Ni, and Cu), as well as to investigate intermolecular interactions and voids in the framework. The axial compressions relative to octahedral coordination geometry observed in the crystal structures were correlated and elucidated using DFT investigations regarding Jahn–Teller effects arising from complexes with different spin multiplicities. The spatial distributions of the frontier molecular orbital and spin densities, as well as energy gaps, provided further insights into the stability of these complexes. Thermogravimetry, differential thermal analysis, and differential scanning calorimetry techniques were also applied to identify the thermal stability and physicochemical properties of the mixed crystals. Values of dehydration enthalpy and storage energy density per volume were also estimated. The two mixed sulfate hydrates reported here have low dehydration temperatures and high energy densities. Both have promising thermal properties for residential heat storage systems, superior to the Tutton salts previously reported. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 28248058 1420-3049 |
| Relation: | https://www.mdpi.com/1420-3049/28/24/8058; https://doaj.org/toc/1420-3049 |
| DOI: | 10.3390/molecules28248058 |
| URL الوصول: | https://doaj.org/article/2e19aa4310174ad7a61ef0bd98831f59 |
| رقم الأكسشن: | edsdoj.2e19aa4310174ad7a61ef0bd98831f59 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 28248058 14203049 |
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| DOI: | 10.3390/molecules28248058 |