Transition metal single-atom doped MoS2 for gas adsorption: A combined density functional theory and machine learning study
Jingcheng Xu, Jin Zhang, Z JIANG, Ding Wang, Huijun Li, Qiaobo Liao, Huan Shang, Huiyan Xu
Topics & Concepts
Density functional theoryAdsorptionAtom (system on chip)Transition metalDopingMaterials scienceMetalChemical physicsAtomic physicsChemistryNanotechnologyPhysical chemistryComputational chemistryPhysicsComputer scienceOptoelectronicsMetallurgyOrganic chemistryEmbedded systemCatalysisGas Sensing Nanomaterials and Sensors2D Materials and ApplicationsMachine Learning in Materials Science