Zijiang Yang, Yujiao Sun, Shasha Gao, Qiuchen Yu, Yizhe Zhao, Yumeng Huo, Zixin Wan, Sheng Huang, Yanyan Wang, Xiuquan Gu
Gas sensors play a crucial role in various industries and applications. In recent years, there has been an increasing demand for gas sensors in society. However, the current method for screening gas-sensitive materials is time-, energy-, and cost-consuming. Consequently, an imperative exists to enhance the screening efficiency. In this study, we proposed a collaborative screening strategy through integration of density functional theory and machine learning. Taking zinc oxide (ZnO) as an example, the responsiveness of ZnO to the target gas was determined quickly on the basis of the changes in the electronic state and structure before and after gas adsorption...
April 20, 2024: ACS Sensors