Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia
Hasnain Sajid, Sidra Khan, Khurshid Ayub, Mazhar Amjad Gilani, Tariq Mahmood, Umar Farooq, Mohammed Salim Akhter
Topics & Concepts
Natural bond orbitalGraphyneAb initioChemistryAdsorptionCounterpoiseMoleculeHalideAtomic orbitalComputational chemistryChemical physicsPhysical chemistryDensity functional theoryInorganic chemistryOrganic chemistryElectronBasis setQuantum mechanicsPhysicsGraphene research and applications2D Materials and ApplicationsAmmonia Synthesis and Nitrogen Reduction