The adsorption of the hydrogen peroxide (H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2)\documentclass[12pt]{minimal}
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\begin{document}$$_{2})$$\end{document} molecule onto pure and (O or Be) vacancies of BeO nanotube (BeONT) was studied using density functional theory computations. As H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document} 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 H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document} approaches the O-vacancy BeONT (VO\documentclass[12pt]{minimal}
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\begin{document}$$_{\mathrm{O}}$$\end{document}-BeONT), its adsorption releases −471.2 kcal/mol of energy, and electronic analysis showed that the VO\documentclass[12pt]{minimal}
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\begin{document}$$_{\mathrm{O}}$$\end{document}-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 H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document} reduction to H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O compared with perfect ones. Throughout the process of adsorption, the diffusion of the O atom of the H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document} molecule was into the vacancy site, thereby dissociating the O–O and O–H bonds of H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2\, }$$\end{document}and forming H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O. Therefore, VO\documentclass[12pt]{minimal}
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\begin{document}$$_{\mathrm{O}}$$\end{document}-BeONT can generate electrical signals when the H2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document}O2\documentclass[12pt]{minimal}
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\begin{document}$$_{2}$$\end{document} molecule approaches, being a hopeful sensor.
