Derivados de quinonas como sistemas electroactivos para su aplicación en baterías de flujo redox
The intermittent and fluctuating nature of renewable energy sources such as wind and solar energy, highlights the need of the development of energy storage devices capable of modulating the demand of energy in favor of increasing their application. On the other hand, Redox Flow Batteries (RFB) repre...
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| Tipo de recurso: | tesis de maestría |
| Estado: | Versión publicada |
| Fecha de publicación: | 2020 |
| País: | México |
| Institución: | Universidad Autónoma de Zacatecas |
| Repositorio: | Repositorio Institucional Caxcán |
| Idioma: | español |
| OAI Identifier: | oai:http://ricaxcan.uaz.edu.mx:20.500.11845/2304 |
| Acceso en línea: | http://ricaxcan.uaz.edu.mx/jspui/handle/20.500.11845/2304 |
| Access Level: | acceso abierto |
| Palabra clave: | BIOLOGIA Y QUIMICA [2] Derivados de quinonas sistemas electroactivos baterías de flujo redox |
| Sumario: | The intermittent and fluctuating nature of renewable energy sources such as wind and solar energy, highlights the need of the development of energy storage devices capable of modulating the demand of energy in favor of increasing their application. On the other hand, Redox Flow Batteries (RFB) represent the most suitable electrochemical devices for large-scale energy storage applications due to their modular design, scalability and flexible operation. However, most of the RFBs currently available are based on the use of metallic species as active electrolytes, which are quite expensive, not very abundant and their extraction or obtaining entails problems associated with environmental impact. From this, organic redox materials based on quinones rise as alternative and promising candidates to face these drawbacks due to the important advantages that the use of these species entails, such as molecular diversity, structural adaptability and natural abundance. Due to the structural diversity of organic molecules, the discovery of quinones or other redox active organic molecules for energy storage applications is an open field of research. In this research project, we present a high-performance computational approach that applied a total of 132 molecules between quinones and hydroquinones, corresponding to 66 redox pairs, which were used both for the development of a calibration model, as well as for the molecular screening. Based on this, a highly precise method was established for the calculation of EºTeó in aqueous solvent based on ab initio / DFT theoretical calculations with the use of the functional hybrid B3LYP 6-311 ++ G (d, p). The linear fit achieved in the calibration method (R2 = 0.997) and the low mean square error observed (0.0142 V) suggest a high level of precision in terms of calculating EºTeó even higher than many reported computational studies. From the molecular screening, 8 species derived from 1,4-BQ were identified that present an EºTeó value suitable for its application as negative redox electrolytes or as positive redox electrolytes in RFB and, with a minimum value of ∆GºSolv (-81 k·J/mol). Within these species, four species were candidates for use as a negative electrolyte (43, 47, 52 and 53) and four species as a positive electrolyte (31, 32, 41 and 50). From these results, it is possible to propose the chemical synthesis of an aqueous quinone redox system from theoretical calculations for its application in redox flow batteries with a cell potential of ≈ 0.65 V and with good solubility in aqueous medium. In addition, from the studies performed by cyclic voltammetry and the calculated electrochemical parameters, 3,5-diamino-1,2,4-triazole was identified as an organic species with interesting electrochemical properties for its application in redox flow batteries in alkaline medium, and of XVI which no evidence is found until the moment of its study as a possible redox electrolyte for energy storage applications in flow batteries |
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