Experimental studies have shown that the decoration of a metal oxide nanostructure by the noble metals increases its sensitivity toward different chemicals to a great extent. Here, the sensing properties of a pristine ZnO nanotube (ZnON) and its Pt-decorated form (Pt@ZnON) were investigated toward the sulfathiazole (STZ) drug by implementing density functional theory calculations. The pristine ZnON adsorbs the STZ drug weakly with the adsorption energy (Ead) of –5.2 kcal/mol, and cannot detect it because of a minor sensing response of 3.38 at room temperature. A Pt atom was decorated on the ZnON surface with the Ead of –45.2 kcal/mol. Pt-decoration increased the Ead of STZ and the sensing response of the ZnON to −35.5 kcal/mol and 485.27, respectively. We concluded that the Pt@ZnON could be a promising candidate for application in the STZ drug sensors. A short recovery time of 12 s was also predicted for Pt@ZnO-based sensor. GRAPHICAL ABSTRACT

中文翻译：

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磺胺噻唑药物在铂修饰氧化锌纳米管上的吸附

实验研究表明，贵金属对金属氧化物纳米结构的修饰在很大程度上增加了其对不同化学物质的敏感性。在这里，通过实施密度泛函理论计算，研究了原始 ZnO 纳米管 (ZnON) 及其 Pt 修饰形式 (Pt@ZnON) 对磺胺噻唑 (STZ) 药物的传感特性。原始 ZnON 以 –5.2 kcal/mol 的吸附能 (Ead) 弱吸附 STZ 药物，并且由于室温下 3.38 的微小传感响应而无法检测到它。Pt 原子装饰在 ZnON 表面，Ead 为 –45.2 kcal/mol。Pt 修饰使 STZ 的 Ead 和 ZnON 的传感响应分别增加到 -35.5 kcal/mol 和 485.27。我们得出结论，Pt@ZnON 可能是在 STZ 药物传感器中应用的有希望的候选者。对于基于 Pt@ZnO 的传感器，还预测了 12 秒的短恢复时间。图形概要