Nanocarbons as electrode material for energy storage devices: Correlations between theory and experiment

Abstract Nanocarbon materials have attracted attention in the last decade due to their broad range of applications in solid-state devices. Particularly, nanocarbon has intensely been implemented in energy storage systems such as Li-ion batteries and supercapacitors. Furthermore, it has also been shown that the structural features of carbon substrates are determinant on the final characterization as an electrode of such kinds of devices. Different experimental approaches have traced the development of carbon substrates as electrodes on the improvement of the performance of a device to store electronic charge. Nevertheless, several processes involved in the description of charge retention are unclear or they are subject to debate. Consequently, the intense study at the fundamental level of such processes plays an important role to fully understand the mechanism behind charge storage, such as the nature of bonding with other substrates as metallic oxides, or the role of ion transport at the carbon interface. In this sense, the present chapter is intended to provide a comprehensive review of relevant experimental results that have inspired theoreticians to apply state-of-the-art methodologies to give insight into the physicochemical phenomenology resulting from charge retention. Furthermore, we also reviewed those cases where density functional theory and molecular dynamics simulations act as reliable schemes to be implemented on the study of structural features and electronic structure properties of carbon and its interaction with metallic oxides. We also present a review of theoretical results emerging in our group, and their intersections with data coming from the laboratory. Finally, we introduce a proposal composed of different avenues that a multidisciplinary group may be able to track in order to provide new insights to gain a profound knowledge of carbon-based electrodes at the atomistic level, and to coordinate the design of novel materials aimed to store energy with higher efficiencies and ecofriendly properties.