Yttrium-Modified B 12 N 12 Nanocages for High-Performance H 2 Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery

High Resolution Image Download MS PowerPoint Slide Boron nitride (B 12 N 12 ) nanocages have attracted considerable attention due to their exceptional structural stability and tunable electronic properties, making them promising candidates for gas-sensing applications. In this study, DFT-D3 calculations at the B3LYP/def2-TZVP level, including relativistic effects for yttrium (SARC-ZORA-def2-TZVP), were employed to investigate H 2 adsorption on pristine and Y-modified (doped, decorated, and encapsulated) B 12 N 12 nanocages. The pristine nanocage exhibited weak physisorption ( E ads = −0.04 eV), whereas the Y@b 64 configuration demonstrated strong chemisorption ( E ads = −0.96 eV), pronounced electronic sensitivity (Δ E gap = 74.94%), and a feasible recovery time (τ = 166.8 s). Analyses of electrostatic potential, molecular dynamics (1000 ps), IR, and UV–vis spectra confirmed the structural robustness and optical detectability of H 2 . Furthermore, the Y@b 64 nanocage showed remarkable selectivity toward H 2 compared to common interfering gases (CH 4, CO, H 2 S, and N 2 ). Overall, Y@b 64 combines high adsorption energy, strong sensitivity, and efficient recovery time, underscoring its potential as a selective, stable, and high-performance H 2 gas sensor.