A DFT Study of H۲ Molecule Adsorption at the Fullerene-Like Boron Carbide Nanocage

Equilibrium geometries, stabilities, and electronic properties of hydrogen (H۲) molecule adsorption at the exterior surface of fullerene-like boron carbide (B۱۶C۱۶) were investigated through density functional theory (DFT) calculations. Indeed, sensor applications of such nanocage for H۲ molecule were explored here. H۲ molecule was physically adsorbed at the surface of B۱۶C۱۶ nanocage with adsorption energies of -۰.۱۳ and -۰.۱۵ eV. It was revealed that the electron transport through B۱۶C۱۶ was significantly increased in the presence of the H۲ molecule due to the reduced frontier molecular orbitals energy gap. Based on the obtained results, it was expected that B۱۶C۱۶ nanocage could work as promising candidates in gas sensor devices of H۲ molecule detections. The results also showed fairly short recovery time and high sensitivity benefits for B۱۶C۱۶ nanocage.

Keywords:

Boron carbide , Fullerene-like , Nanocage , DFT , Gas sensor