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

ABSTRACT: 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 va

SUBMITTER: Ahmed MT 

PROVIDER: S-EPMC10859388 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature