Abstract The β-keto-amphetamine (β-KA) drug abuse causes numerous deaths worldwide. Thus, finding a proper sensor for β-KA drug detection is of great importance. Here, potential application of pristine and Al-doped ZnO nanotubes (ZN) was investigated in detection of β-KA using density functional theory calculations. Based on our AIM analysis, the β-KA drug physically adsorbed on the pristine ZN with adsorption energy (Ead) of −4.7 kcal/mol. The sensing response of ZN to the β-KA drug is very small about 3.9 at 298 K. By substituting a Zn atom of ZN by an Al atom, the Ead of β-KA drug increased to −22.9 kcal/mol and the nature of interaction changes from the physisorption to a highly polar covalent chemisorption. Also, the sensing response increased to 315.9, indicating that the Al-doping makes the ZN a promising sensor for β-KA. A recovery time of 19.0 s was predicted for the Al-ZN.

中文翻译：

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Al掺杂的ZnO纳米管作为β-酮-苯丙胺药物电子传感器的潜在应用

摘要 β-酮基苯丙胺（β-KA）药物滥用在世界范围内导致大量死亡。因此，为β-KA药物检测寻找合适的传感器非常重要。在这里，使用密度泛函理论计算研究了原始和 Al 掺杂的 ZnO 纳米管 (ZN) 在检测 β-KA 中的潜在应用。根据我们的 AIM 分析，β-KA 药物物理吸附在原始 ZN 上，吸附能 (Ead) 为 -4.7 kcal/mol。ZN 对 β-KA 药物的传感响应非常小，在 298 K 时约为 3.9。通过用 Al 原子取代 ZN 的 Zn 原子，β-KA 药物的 Ead 增加到 -22.9 kcal/mol，并且相互作用从物理吸附转变为高极性共价化学吸附。此外，传感响应增加到 315.9，表明 Al 掺杂使 ZN 成为 β-KA 的有希望的传感器。