A DFT Study of the Ag-Doped h-BN Monolayer for Harmful Gases (NO2, SO2F2, and NO)
Liang-Yan Guo, Sheng-Yuan Xia, Hao Sun, Chang-Heng Li, Yunfeng Long, Congcong Zhu, Yingang Gui, Zhengyong Huang, Jian Li
Topics & Concepts
MonolayerAdsorptionCASTEPMaterials scienceDopingDensity functional theoryNanotechnologySubstrate (aquarium)Process (computing)Chemical physicsChemical engineeringOptoelectronicsComputer sciencePhysical chemistryComputational chemistryChemistryBand gapOceanographyEngineeringOperating systemGeologyGas Sensing Nanomaterials and Sensors2D Materials and ApplicationsGraphene research and applications