Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases-Reference-Cited by-同舟云学术

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

Published:2023 Issue:20 Volume:13 Page:13624-13641
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Agwamba Ernest C.¹²³^ORCID,Louis Hitler¹⁴^ORCID,Olagoke Praise O.¹,Gber Terkumbur E.¹⁴^ORCID,Okon Gideon A.¹,Fidelis Chidera F.¹⁴,Adeyinka Adedapo S.³

Affiliation:

1. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria

2. Department of Chemistry, Covenant University, Otta, Nigeria

3. Department of Chemical Sciences, University of Johannesburg, Johannesburg, South Africa

4. Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria

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 XH3gases, where X = As, N and P, in four different phases.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D3RA01279D

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