Miao-Miao Tan

Screening Single-Atom Dopants in GaSe for Gas Adsorption and Sensing via Machine Learning

Developing efficient nanoscale materials for toxic gas capture is critical to alleviating environmental crises. In this study, a highly efficient and low-cost nanoscale material design strategy is proposed targeting three typical toxic gases (CO, NO, and NO2). This strategy integrates density functional theory (DFT)...