Exploring energy storage properties of norbornadiene binary liquid mixtures: DFT, TDDFT and surface plasmon analysis

Abstract This research aims to offer a comprehensive understanding of the complex interplay of molecular interactions in binary liquid mixtures containing norbornadiene (NBD). Molecular fluorescence and energy storage properties of NBD liquid mixture in presence of surface plasmons is studied along with Density Functional Theory (DFT), and Time-Dependent Density Functional Theory (TDDFT). These techniques allow for a detailed exploration of energetics, bonding patterns, solute–solvent interactions, and absorption spectra, providing a theoretical framework for understanding the mechanisms driving the behaviour of the mixtures. Additionally, this study examines the interaction between surface plasmons and NBD to uncover the underlying mechanisms and efficiency of fluorescence enhancement. The role of gold (Au) and zirconium nitride (ZrN) nanoparticles in modulating the fluorescence properties of NBD is analyzed, with a focus on extending the absorption range into the ultraviolet and visible regions for improved solar energy storage. Together, these investigations offer valuable insights into molecular interactions, fluorescence enhancement mechanisms, and energy storage capabilities, contributing to the development of advanced materials for energy capture and photo-switch applications.