Following an experimental work, density functionals B3LYP, TPSS, PBE, M06-2X, and ωB97X-D were exploited to examine the impact of decorating an Ag atom on a ZnO nanosheet sensitivity to the ethanol gas. The interaction of the pristine ZnO sheet with the ethanol was found to be weak, and the sensing response is 6.2 at 300 K based on the B3LYP results, in agreement with experiment. Decorating an Ag atom on the ZnO sheet increases the adsorption energy of ethanol from −6.1 to −20.0 kcal/mol. Energy decomposing analysis indicates that the interaction converts from noncovalent to covalent by the Ag decoration. Also, the sensing response significantly rises to 72 (experimental value ~55). We showed that the Ag decorated ZnO sheet can selectively detect ethanol gas in the presence of benzene, formaldehyde, toluene, and acetone. A short recovery time of 35 s is found, being comparable with experimental value of 25 s. We introduced a theoretical methodology which can reproduce the experimental results. Both theory and experiment suggest that Ag-decorated ZnO nanosheet may be highly sensitive and selective ethanol sensor with a short recovery time.

在一项实验工作之后，利用密度泛函 B3LYP、TPSS、PBE、M06-2X 和 ωB97X-D 来检查装饰 Ag 原子对 ZnO 纳米片对乙醇气体敏感性的影响。发现原始 ZnO 片与乙醇的相互作用较弱，根据 B3LYP 结果，传感响应在 300 K 时为 6.2，与实验一致。在 ZnO 片上装饰一个 Ag 原子将乙醇的吸附能从 -6.1 增加到 -20.0 kcal/mol。能量分解分析表明，通过银装饰，相互作用从非共价转变为共价。此外，传感响应显着上升到 72（实验值~55）。我们表明，在苯、甲醛、甲苯和丙酮存在的情况下，Ag 装饰的 ZnO 片可以选择性地检测乙醇气体。发现 35 秒的短恢复时间，与 25 秒的实验值相当。我们介绍了一种可以重现实验结果的理论方法。理论和实验都表明，Ag 修饰的 ZnO 纳米片可能是一种高灵敏度和选择性的乙醇传感器，具有较短的恢复时间。