Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH<sub>3</sub>, PH<sub>3</sub>and NH<sub>3</sub>gases
Ernest C. Agwamba, Hitler Louis, Praise O. Olagoke, Terkumbur E. Gber, Gideon A. Okon, Chidera F. Fidelis, Adedapo S. Adeyinka
Abstract
DFT has been used to examine a magnesium-decorated graphene quantum dot (C 24 H 12 -Mg) surface at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH 3 gases, where X = As, N and P, in four different phases.
Topics & Concepts
MagnesiumGrapheneQuantum dotNanostructureMaterials scienceTrappingGraphene quantum dotNanotechnologyInorganic chemistryChemistryMetallurgyEcologyBiologyGraphene research and applicationsCarbon and Quantum Dots ApplicationsZnO doping and properties