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Hydrogen Gas Sensing Mechanism in Zinc Oxide Nanowire and Nanotube: A Density Functional Theory Study

机译:氧化锌纳米线和纳米管中的氢气传感机理:密度泛函理论研究

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The application of solid-state sensors in the detection of hydrogen gas is a positive step to prevent safety issues created by hydrogen leakage. In this paper, the absorption of hydrogen molecules on the outside and inside of ZnO nanotube and ZnO nanowire has been investigated by employing density functional theory. Results demonstrate that hydrogen gas is physically absorbed at distances between 2.20 Å and 2.26 Å from the surface of ZnO nanotubes and ZnO nanowire, respectively. The hydrogen molecule has the same adsorption behavior on both the outside and the inside wall of ZnO nanotube; as a result, the effective surface of ZnO nanotube increases. On the other hand, the adsorption of hydrogen molecules leads to a shift of the Fermi level toward valence band edge. This shift is more pronounced in ZnO nanowires, which leads to a better sensitivity toward hydrogen molecules. However, ZnO nanotubes could provide more surface-to-volume ratio, which also increases the sensitivity of the nanostructure.
机译:固态传感器在氢气检测中的应用是防止氢气泄漏引起的安全问题的积极步骤。本文利用密度泛函理论研究了氢分子在ZnO纳米管和ZnO纳米线的内部和外部的吸收。结果表明,氢气分别在距ZnO纳米管和ZnO纳米线表面2.20埃和2.26埃之间的距离处被物理吸收。氢分子在ZnO纳米管的内壁和外壁上具有相同的吸附行为。结果,ZnO纳米管的有效表面增加。另一方面,氢分子的吸附导致费米能级向价带边缘移动。这种变化在ZnO纳米线中更为明显,从而导致对氢分子的更好的敏感性。但是,ZnO纳米管可以提供更大的表面体积比,这也增加了纳米结构的灵敏度。

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