Detection of nitrobenzene in pristine and metal decorated 2D dichalcogenide VSe2: Perspectives from density functional theory
Gopal Sanyal, Seetha Lakshmy, Antara Vaidyanathan, Nandakumar Kalarikkal, Brahmananda Chakraborty
Topics & Concepts
Density functional theoryMaterials scienceAb initioTransition metalChemical physicsNitrobenzeneAdsorptionMolecular orbitalAb initio quantum chemistry methodsMetalElectron transferPhysical chemistryComputational chemistryMoleculeCatalysisChemistryOrganic chemistryMetallurgy2D Materials and ApplicationsMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques