Probing BN Nanocone Tips With IR/Raman Spectroscopy for Hydrogen Storage Applications

This study investigates the role of the BNNC tip in determining hydrogen storage performance and presents novel insights into how tip geometry influences adsorption and spectroscopic signatures. A total of 96 BNNC configurations were evaluated using density functional theory at the wb97xd level with counterpoise corrections, Gibbs free energy, and Zero‐point energy to obtain corrected hydrogen adsorption energetics. Notably, we demonstrate for the first time that IR spectra can distinguish between edge motifs, revealing how tip structure governs edge chemistry. In parallel, Raman spectra provide direct access to both hydrogenation sites and disclination angles, enabling simultaneous characterization of adsorption behavior and tip‐induced topologies. The observed hydrogen adsorption preferences, together with the complementary IR and Raman fingerprints, underscore the potential of BNNCs as tunable hydrogen storage media for future energy applications.