Following an experimental work, we investigated the sensing performance of a zinc oxide nanosheet (ZnON) in detection of the toxic chlorobenzene (CB) gas using dispersion-corrected TPSS, M06-2X, ωB97X-D, PBE, and B3LYP density functionals. We showed that the pristine ZnON cannot sense the CB gas, but the Pt atom decoration on the ZnON surface significantly increases the ZnON sensitivity in agreement with the experimental results. The calculated Pt@ZnON sensing response is in the range of 36–52 which is in good agreement with the experimental value of 30. Also, we investigated the selectivity, recovery time, and solvent effects. We introduced a theoretical methodology which can interpret the experimental observations at the molecular level. Based on our calculations, the Pt@ZnON paves the way for CB sensor development.

在一项实验工作之后，我们使用色散校正的 TPSS、M06-2X、ωB97X-D、PBE 和 B3LYP 密度泛函研究了氧化锌纳米片 (ZnON) 在检测有毒氯苯 (CB) 气体中的传感性能。我们表明原始的 ZnON 无法感应 CB 气体，但 ZnON 表面上的 Pt 原子装饰显着增加了 ZnON 的灵敏度，与实验结果一致。计算出的 Pt@ZnON 传感响应在 36-52 的范围内，这与实验值 30 非常吻合。此外，我们还研究了选择性、恢复时间和溶剂效应。我们介绍了一种可以在分子水平上解释实验观察结果的理论方法。根据我们的计算，Pt@ZnON 为 CB 传感器的开发铺平了道路。