Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃ and NH₃ gases.

ABSTRACT: A magnesium-decorated graphene quantum dot (C₂₄H₁₂-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH₃ gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent and water. This research was carried out in different phases in order to predict the best possible phase for the adsorption of the toxic gases. Analysis of the electronic properties shows that in the different phases the energy gap follows the order NH₃@C₂₄H₁₂-Mg < PH₃@C₂₄H₁₂-Mg < AsH₃@C₂₄H₁₂-Mg. The results obtained from the adsorpt

SUBMITTER: Agwamba EC 

PROVIDER: S-EPMC10155676 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature