The Use of Grand Canonical Density Functional Theory Global and Local Reactivity Parameters to Study Electrochemical Processes in Energy Storage Materials
Por:
Islas-Vargas C., Guevara-García A., Galván M.
Publicada:
1 ene 2025
Resumen:
In this review a summary of the results obtained in a collaboration between electrochemists and theoretical physical chemists in the chemistry department of the Metropolitan Autonomous University Campus Iztapalapa in recent years is presented. The focus is on the study of materials involved in electrochemical storage devices such as batteries and capacitors, and in advance electrochemical oxidation reactions. Along this collaboration, the combination of density functional theory reactivity parameters within the Grand Canonical Density Functional Theory give rise to an alternative approach to follow redox processes in bulk materials and in solid-liquid interfaces. Along the review, we show how global and local softness emerge as suitable and ad hoc quantities to analyze electrochemical experiments. The use of local softness to distinguish “innocent” coordination environments from the active ones is exemplified with representative systems. A robust method to estimate quantum and total capacitances is described in the case of substituted graphene and is also applicable to other systems. Also, the introduction of an absolute approximate scale to characterize the redox properties of electrode-solvent systems is illustrated for a set of well-known surfaces of transition metal oxides. © 2025, Sociedad Química de México.
Filiaciones:
Islas-Vargas C.:
Departamento de Química, Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, Leyes de Reforma 1ra Secc, Iztapalapa, Ciudad de México, 09340, Mexico
Sección de Química Analítica, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, Mexico
Guevara-García A.:
Departamento de Química, CONAHCYT-Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, Leyes de Reforma 1ra Secc, Iztapalapa, Ciudad de México, 09340, Mexico
Galván M.:
Departamento de Química, Universidad Autónoma Metropolitana Iztapalapa, Av. San Rafael Atlixco 186, Leyes de Reforma 1ra Secc, Iztapalapa, Ciudad de México, 09340, Mexico
gold
|