Yttrium-Modified B12N12 Nanocages for High-Performance H2 Sensing: Insights from DFT Calculations on Sensitivity,
Wellington da Conceição Lobato do Nascimento1, Natanael de Sousa Sousa1, Adilson Luís Pereira Silva2
1Universidade Federal do Maranhão, 65080-805 São Luís, MA, Brazil.
None:
Boron nitride (B12N12) 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 H2 adsorption on pristine and Y-modified (doped, decorated, and encapsulated) B12N12 nanocages. The pristine nanocage exhibited weak physisorption (E ads = -0.04 eV), whereas the Y@b64 configuration demonstrated strong chemisorption (E ads = -0.96 eV), pronounced electronic sensitivity (ΔE 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 H2. Furthermore, the Y@b64 nanocage showed remarkable selectivity toward H2 compared to common interfering gases (CH4, CO, H2S, and N2). Overall, Y@b64 combines high adsorption energy, strong sensitivity, and efficient recovery time, underscoring its potential as a selective, stable, and high-performance H2 gas sensor.
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