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.
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