A first-principles investigation of Cr adsorption on C8 and B4N4 nanocages in aqueous mediums

Ahmed, Mohammad Tanvir; Roy, Debashis; Roman, Abdullah Al; Islam, Shariful; Ahmed, Farid

doi:10.1039/d3cp04225a

Cited by 6 publications

(14 citation statements)

References 63 publications

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“…Some of the commonly used regenerating agents e.g., HCl, NaOH, HNO 3 , NaHCO 3 , etc. may show better performance in recovering both adsorbents which require further investigations 21 , 41 .…”

Section: Resultsmentioning

confidence: 99%

“…The variation in the energy gap can be a result of the variation in charge distribution and structural deformation in the adsorption process 21 , 46 . The change in energy gap results in a variation of electronic conductivity (EC) which follows the Eq.…”

Section: Resultsmentioning

confidence: 99%

“…It is higher when the product molecules have greater freedom of motion and is less positive if the product molecules are more ordered. The change in entropy due to the adsorption of O 3 and SO 2 on both TGC and PTGC is negative indicating that the complexes are thermodynamically ordered and stable 21 , 54 .…”

Section: Resultsmentioning

confidence: 99%

“…The energy and frequency calculations were performed to understand the optical response and dynamic stability of the geometries. For a better estimation of the energy gap, the HSEH1PBE hybrid functional with LanL2DZ basis set was employed 21 . The stable configurations of the adsorbent + gas complex were chosen using the Adsorption Locator module 22 , 23 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…The variation in thermodynamic parameters i.e., enthalpy (H), Gibbs free energy (G), and entropy (S) can be calculated from the following relations 21 . where, , , and represent H/G of the complex structures, the adsorbent, and the gas molecules.…”

Section: Computational Detailsmentioning

confidence: 99%

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Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Ahmed,

Roman,

Roy

et al. 2024

Sci Rep

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Tetragonal graphene nano-capsule (TGC), a novel stable carbon allotrope of sp2 hybridization is designed and doped with phosphorus (P) to study the O3 and SO2 gas sensitivity via density functional theory calculation. Real frequencies verified the natural existence of both TGC and P-doped TGC (PTGC). Both TGC and PTGC suffer structural deformations due to interaction with O3 and SO2 gases. The amount of charge transfer from the adsorbent to the gas molecule is significantly greater for O3 adsorption than SO2 adsorption. The adsorption energies for TGC + O3 and PTGC + O3 complexes are − 3.46 and − 4.34 eV respectively, whereas for TGC + SO2 and PTGC + SO2 complexes the value decreased to − 0.29 and − 0.30 eV respectively. The dissociation of O3 is observed via interaction with PTGC. A significant variation in electronic energy gap and conductivity results from gas adsorption which can provide efficient electrical responses via gas adsorption. The blue/red shift in the optical response proved to be a way of detecting the types of adsorbed gases. The adsorption of O3 is exothermic and spontaneous whereas the adsorption of SO2 is endothermic and non-spontaneous. The negative change in entropy verifies the thermodynamic stability of all the complexes. QTAIM analysis reveals strong covalent or partial covalent interactions between absorbent and adsorbate. The significant variation in electrical and optical response with optimal adsorbent-gas interaction strength makes both TGC and PTGC promising candidates for O3 and SO2 sensing.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%