CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study

被引：0
作者：
Somayeh Tohidi
Tavakkol Tohidi
Parvin Hamdi Mohammadabad
机构：
[1] University of Tabriz,Department of Condensed Matter Physics, Faculty of Physics
[2] Nuclear Science and Technology Research Institute,Northwest Research Complex, Radiation Applications Research School
[3] Islamic Azad University,Department of Physics
来源：
Journal of Molecular Modeling | 2021年 / 27卷
关键词：
Nanotube; Zinc oxide; DFT; Gas sensor; Electrical conductivity;
D O I：
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中图分类号：
学科分类号：
摘要：
Understanding the effect of copper oxide (CuO)–decorated zinc oxide nanotube on carbon monoxide (CO) adsorption is crucial for designing a high-performance CO gas sensor. In this work, CO sensing properties of copper oxide–decorated zinc oxide (CuO-ZnO) nanotube are studied theoretically by employing first-principles density functional theory for the first time. The stability, adsorption mechanism, density of states, and change in electrical conductivity are studied. The results of calculating the adsorption energy show strong chemical adsorption of CO on CuO-ZnO nanotubes. The adsorption energy of CO on CuO-ZnO nanotube is calculated as 7.5 times higher than that on ZnO nanotube. The results of the Mulliken charge analysis reveal that electron transfer occurs from CO molecules to CuO-ZnO nanotubes. Additionally, the electrical conductivity of CuO-ZnO nanotubes significantly changes after adsorption of CO at room temperature. According to these studies, CuO-ZnO nanotube sensors can be used for the detection of CO gas. The results are in excellent agreement with the reported experimental results.
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