Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
H.M. Badran, Kh.M. Eid, H.O. Al-Nadary, H.Y. Ammar
Topics & Concepts
AdsorptionHOMO/LUMONatural bond orbitalChemistryMoleculeDensity functional theorySolventPhysical chemistryBinding energyComputational chemistryAtomic physicsOrganic chemistryPhysicsBoron and Carbon Nanomaterials Research2D Materials and ApplicationsGas Sensing Nanomaterials and Sensors