2023
DOI: 10.1039/d3ra01279d
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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

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.

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Cited by 26 publications
(6 citation statements)
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“…The greater the negative value of the adsorption energy, the better the adsorption performance. 67,68 Among the studied complexes, CZ1 complex exhibits the greatest negative adsorption energy of −7.422 eV, indicating that CZ1 complex shows the best adsorption performance among its studied counterparts.…”
Section: Sensor Mechanismsmentioning
confidence: 97%
“…The greater the negative value of the adsorption energy, the better the adsorption performance. 67,68 Among the studied complexes, CZ1 complex exhibits the greatest negative adsorption energy of −7.422 eV, indicating that CZ1 complex shows the best adsorption performance among its studied counterparts.…”
Section: Sensor Mechanismsmentioning
confidence: 97%
“…The aluminum nitrite (Al 12 N 12 ) consists of 12 aluminum and 12 nitrogen atoms which interacts to form a hexagonal and tetrahedron rings ( Fig. 1 ) [ 48 , 49 ]. For all studied doped metals (Cu, Ni and Zn) with the Al 12 N 12 after optimization, a bond distance of 1.970 Å existed between N–Cu, 1.794 Å existed between N–Ni, 2.306 Å existed between Al–Ni and 1.536 Å was seen between N–Zn.…”
Section: Resultsmentioning
confidence: 99%
“… 1 Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin Chemisorption which correlates with strong exothermic reactions was observed for B 12 N 12 _Os@carbo, B 12 N 12 _Cu@carbo, and B 12 N 12 _Ni@carbo with chemical adsorption energy values of −87.22, −40.16 and −31.38 kcal/mol as well as a boron nitride cage decorated with Zn metal with an adsorption energy value of −27.61 kcal/mol. [ 48 ] 2 Comment on “Kinetics and Mechanistic Model for Hydrogen Spillover on Bridged Metal-Organic Frameworks” Their results show that adsorption occurs on the aromatic carbon atoms with electronic binding energies D e of 25–35 kcal/mol for both functionals and MOFs. [ 49 ] 3 Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4) Chemisorption leading to formation of metal hydride/hydroxides is exothermic by −10 to −50 kcal/mol for the singlet, and exothermic by up to −60 kcal/mol for the triplet.…”
Section: Computational Detailsmentioning
confidence: 99%
“…3 display the estimated energies of the frontier orbitals HOMO and LUMO, as well as the energy gaps (Eg/eV). Additionally, the DOS spectra, determined using the CAM-B3LYP/6-311+G and M062X/6-311+G methods, are available in the supplemental data [ 30 , 31 ]. The HOMO represents the valence band, while the LUMO corresponds to the conduction band of molecules.…”
Section: Resultsmentioning
confidence: 99%