Abstract
The adsorption of the hydrogen peroxide (H
2
O
2
)
molecule onto pure and (O or Be) vacancies of BeO nanotube (BeONT) was studied using density functional theory computations. As H
2
O
2
approaches the pure BeONT and Be-vacancy BeONT, their adsorption releases −8.3 and −31.3 kcal/mol, respectively, indicating physisorption. Also, the electronic properties of the nanotube do not change significantly. But when H
2
O
2
approaches the O-vacancy BeONT (V
O
-BeONT), its adsorption releases −471.2 kcal/mol of energy, and electronic analysis showed that the V
O
-BeONT HOMO/LUMO gap reduces approximately about −29.9% and the electrical conductivity increases significantly. The reactivity of Be atoms of the defect is more towards H
2
O
2
reduction to H
2
O compared with perfect ones. Throughout the process of adsorption, the diffusion of the O atom of the H
2
O
2
molecule was into the vacancy site, thereby dissociating the O–O and O–H bonds of H
2
O
2
and forming H
2
O. Therefore, V
O
-BeONT can generate electrical signals when the H
2
O
2
molecule approaches, being a hopeful sensor.