Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective
Fatemeh Mollaamin, Majid Monajjemi
Topics & Concepts
HOMO/LUMOPhysical chemistryChemistryTransition metalAdsorptionDensity functional theoryMolecular orbitalInorganic chemistryComputational chemistryMoleculeOrganic chemistryCatalysisGraphene research and applicationsGas Sensing Nanomaterials and SensorsAdvanced Thermoelectric Materials and Devices