Modeling of Mg₁₂O₁₁–X (X = B, N, P and S) Nanostructured Materials as Sensors for Melamine (C₃H₆N₆)

Abstract

This research is focused on the sensor properties of pure and X-decorated ([Formula: see text], N, P and S) magnesium oxide (Mg[Formula: see text]O[Formula: see text]) nanocages for melamine (C3H6N6) molecule detection using density functional theory (DFT) electronic structure approach. Comparative adsorption study was carried out on four distinct computational models of hybrid functionals: [Formula: see text]B97XD, PBE0-D3BJ, M062X-D3BJ and DSDPBEP86 with the double-hybrid (DSDPBEP86), being the superior model at the fifth rung of the Jacobi’s ladder, was used as the reference. The atoms-in-molecule (AIM), alongside with the non-covalent interactions (NCIs) as visual extension had been utilized in the study of weak interactions and to affirm the degree of interactions between the clusters and the toxin. In all cases, this study suggests that the adsorption phenomena are best described as chemisorption due to the negative adsorption enthalpy observed. The mean absolute deviation (MAD) and root mean square deviation (RMSD) statistical approaches suggest the behavior of the possible adsorptions to be ranked as follows: PBE0-D3BJ (first rank), [Formula: see text]B97XD (second rank) and finally, M062X-D3BJ (third rank) with ([Formula: see text], 0.7870 and 0.8402) and ([Formula: see text], 0.8946 and 0.9560), respectively. These results are consistent with those of the topological and the sensing parameters, hence, arriving at a conclusive scientific report that Mg[Formula: see text]O[Formula: see text] and Mg[Formula: see text]PO[Formula: see text] surfaces exhibit relatively better sensing performances for the trapping of melamine (MB).

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

“…Hence, such molecule is often more sensitive and conductive as compared to those with higher energy gap [48] . Moreover, a large energy gap shows a higher stability, lower electrical conductivity, lower sensitivity and lower electron localization [49] . The HOMO‐LUMO energy gaps of the studied surfaces before the adsorption of CLN molecule are arranged in an increasing order of: C 23 Cr<C 23 Fe<C 23 Zn<C 23 Ni<C 23 Ti.…”

“…[48] Moreover, a large energy gap shows a higher stability, lower electrical conductivity, lower sensitivity and lower electron localization. [49] The HOMO-LUMO energy gaps of the studied surfaces before the adsorption of CLN molecule are arranged in an increasing order of: C 23 Cr < The least and greatest energy gap are reflected in C1 and T1 complex. However, relatively closer E g observed in T1, N1 and F1 complexes indicate that they are similar, with relatively greater stability as compared to C1 and Z1 complexes.…”

B- and Al-Doped Porous 2D Covalent Organic Frameworks as Nanocarriers for Biguanides and Metformin Drugs

“…They are strong and stable, forming the basis for most organic molecules. Noncovalent interactions do not have a shared pair of electrons; instead, atoms attract opposite charges, which makes them significant in biological functions because they are precise without consulting as much rigor as covalent interactions. , When there is a weak allocation of electron pairs between a hydrogen atom and another atom, it is seen as a hydrogen bond, but if this attraction tends to exist between groups with opposite electrical charges, its nature of bonding is termed ionic . Eigenvalues that exemplify the oscillation in density can be used to account for the kind of interaction taking place within a given molecule.…”

Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H2S gas

“…Gas sensors are tools for detecting various gases, and they should cater for several requirements, including high sensitivity operation, low limit-of-detection (LOD), and long-term stability. In order to meet the challenges in the design of gas sensors, materials such as carbon-based nanomaterials, 16 metal oxide semiconductors (MOSs), 17 conductive polymers, 18 solid electrolytes, 19 and some two-dimensional nanostructured materials have been explored. 20,21 Organic and carbon-based materials usually show poor stability and not enough sensitivity.…”