DFT study of NH3 adsorption on 2D monolayer MXenes (M2C, M = Cr, Fe) via oxygen functionalization: Suitable materials for gas sensors
A. Aseema Banu, S. Sinthika, S. Premkumar, J. Vigneshwaran, Smagul Karazhanov, Sujin P. Jose
Topics & Concepts
MXenesAdsorptionMonolayerDensity functional theoryMaterials scienceMoleculeCharge densityX-ray photoelectron spectroscopySurface modificationChemical physicsOxygenElectron densityElectronNanotechnologyComputational chemistryPhysical chemistryChemical engineeringChemistryPhysicsOrganic chemistryQuantum mechanicsEngineeringMXene and MAX Phase MaterialsGraphene research and applications2D Materials and Applications