Tutton K 2 Zn(SO 4 ) 2 (H 2 O) 6 salt: Structural-vibrational properties as a function of temperature and ab initio calculations.

Autor: de Oliveira Neto JG; Centro de Ciências Sociais, Saúde e Tecnologia, Universidade Federal do Maranhão, Imperatriz, MA 65900-410, Brazil., de O Carvalho J; Centro de Ciências Sociais, Saúde e Tecnologia, Universidade Federal do Maranhão, Imperatriz, MA 65900-410, Brazil; Instituto Federal do Maranhão, Campus Açailândia, MA 65930-000, Brazil., Marques JV; Centro de Ciências Sociais, Saúde e Tecnologia, Universidade Federal do Maranhão, Imperatriz, MA 65900-410, Brazil., Dos S Souza GD; Instituto Federal do Maranhão, Campus Açailândia, MA 65930-000, Brazil; Instituto de Ciência Exatas e Naturais, Universidade Federal do Pará, Belém, PA 66075-110, Brazil., da Silva LFL; Instituto de Criminalística, Polícia Científica do Pará, Marabá, PA 68507-000, Brazil., de Sousa FF; Instituto de Ciência Exatas e Naturais, Universidade Federal do Pará, Belém, PA 66075-110, Brazil., F Façanha Filho P; Centro de Ciências Sociais, Saúde e Tecnologia, Universidade Federal do Maranhão, Imperatriz, MA 65900-410, Brazil., Dos Santos AO; Centro de Ciências Sociais, Saúde e Tecnologia, Universidade Federal do Maranhão, Imperatriz, MA 65900-410, Brazil., Lang R; Instituto de Ciências e Tecnologia, Universidade Federal de São Paulo, São José dos Campos, SP 12231-280, Brazil. Electronic address: rossano.lang@unifesp.br.
Jazyk: angličtina
Zdroj: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2024 Feb 05; Vol. 306, pp. 123611. Date of Electronic Publication: 2023 Nov 02.
DOI: 10.1016/j.saa.2023.123611
Abstrakt: In this work, a thorough study of Tutton K 2 Zn(SO 4 ) 2 (H 2 O) 6 crystal was performed. Structural, electronic, vibrational, and thermal properties were analyzed and discussed. Calculations based on the density functional theory (DFT) were performed to provide a correct assignment of vibration modes (90 active Raman and 93 active IR), and analyses of band structure and density of states. Powder X-ray diffraction (PXRD) at 300 K showed that the Tutton crystallizes in monoclinic symmetry with space group P2 1 /a. An electronic bandgap of 4.66 eV, typical of insulating material, was estimated by band structure calculation. The thermal analysis in the 300-700 K range by coupled TG-DTA thermogram revealed two endothermal events and one exothermal. Such events were investigated by PXRD and Raman spectroscopy as a function of temperature, where three phase changes associated with dehydration and crystallization were observed. The new phase structures were determined by the Le Bail and Rietveld methods. The thermal-structural findings suggest that the K 2 Zn(SO 4 ) 2 (H 2 O) 6 Tutton can be considered a promising thermochemical compound for residential heat storage devices due to a low onset for the dehydration temperature (≈327 K) and a high enthalpy of dehydration (77.4 kJ/ mol H 2 O).
Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2023 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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