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

Author

Ernest C. Agwamba, Hitler Louis, Praise O. Olagoke, Terkumbur E. Gber, Gideon A. Okon, Chidera F. Fidelis, and Adedapo S. Adeyinka

Subjects
General Chemical Engineering, General Chemistry
Abstract

DFT has been used to examine a magnesium-decorated graphene quantum dot (C24H12-Mg) surface 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.

Published
2023

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