Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study
Jogender, Mandeep, Bharti Badhani, Rita Kakkar
Topics & Concepts
GrapheneVacancy defectAdsorptionChemistryIsocyanateDensity functional theoryCluster (spacecraft)Binding energyMetalBand gapDensity of statesInorganic chemistryChemical physicsComputational chemistryPhysical chemistryCrystallographyNanotechnologyMaterials scienceAtomic physicsCondensed matter physicsOrganic chemistryPolyurethanePhysicsComputer scienceOptoelectronicsProgramming languageGas Sensing Nanomaterials and SensorsGraphene research and applicationsAdvanced Sensor and Energy Harvesting Materials