DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases
Hasnain Sajid, Sabir Ali Siddique, Ejaz Ahmed, Muhammad Arshad, Mazhar Amjad Gilani, Abdul Rauf, Muhammad Imran, Tariq Mahmood
Topics & Concepts
NanocagesNatural bond orbitalChemistryHOMO/LUMOMoleculeAdsorptionDensity functional theoryElectronic structureComputational chemistryPhysical chemistryOrganic chemistryCatalysisBoron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsInorganic Chemistry and Materials