Investigation of pristine and B/N/Pt/Au/Pd doped single-walled carbon nanotube as phosgene gas sensor: A first-principles analysis
Sai Shirov Katta, Shailendra Yadav, Abhay Pratap Singh, Boddepalli SanthiBhushan, Anurag Srivastava
Topics & Concepts
PhosgeneDensity functional theoryDopantCarbon nanotubeDopingMaterials scienceMulliken population analysisChemical physicsvan der Waals forceCharge densityPhysisorptionWork functionNanotechnologyAdsorptionChemistryChemical engineeringPhysical chemistryComputational chemistryOrganic chemistryMoleculeOptoelectronicsQuantum mechanicsEngineeringPhysicsLayer (electronics)Graphene research and applicationsGas Sensing Nanomaterials and SensorsBoron and Carbon Nanomaterials Research