Boron nitride nanocones template for adsorbing NO2 and SO2: An ab initio investigation

Fadlallah, Mohamed M.; Maarouf, Ahmed A.; Soliman, Kamal A.

doi:10.1016/j.physe.2019.05.005

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Cited by 9 publications

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“…Actually, there are reports in the literature for high-performance NO 2 sensors like the one reported by Azizi et al (2020). 46 On the other hand, airborne pollutants like NO 2 , SO 2 , and CO 2 can cause different health problems, such as lung and cardiovascular diseases, 47 asthma, and inflammation in the airways. 48 When SO 2 is dissolved in water, it generates sulfuric acid, which affects the eyes, human skin, and mucous membranes.…”

Section: Introductionmentioning

confidence: 99%

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Camarillo-Salazar,

Garcia-Diaz,

Romero de la Cruz

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Camarillo-Salazar,

Garcia-Diaz,

Romero de la Cruz

et al. 2023

Phys. Chem. Chem. Phys.

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DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages

et al. 2023

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The adsorption of SO2, NO2, and NH3 toxic gases on Al24N24 and Al24N23C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al24N24 nanocage increases the adsorption energies for SO2 and NO2 gases while decreasing the adsorption energy of NH3 gas. The ΔG for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al24N24 and Al24N23C nanocages are in general promising adsorbents for the removal of SO2, NO2, and NH3 toxic gases. The Al24N24 and Al24N23C nanocages are ideal electronic materials.

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Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

Al-Fahemi,

Soliman

2024

Adsorption

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Boron nitride nanocones template for adsorbing NO2 and SO2: An ab initio investigation

Cited by 9 publications

References 31 publications

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

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Boron nitride nanocones template for adsorbing NO2 and SO2: An ab initio investigation

Cited by 9 publications

References 31 publications

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS2 (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS2 (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

Contact Info

Product

Resources

About

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants