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A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂ Nanoclusters for Efficient COCl₂ Adsorption: A Step Forward toward the Development of COCl₂ Sensing Materials.

ABSTRACT: Gas sensors are widely explored due to their remarkable detection efficiency for pollutants. Phosgene is a toxic gas and its high concentration in the environment causes some serious health problems like swollen throat, a change in voice, late response of nervous systems, and many more. Therefore, the development of sensors for quick monitoring of COCl₂ in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated Mg₁₂O₁₂ nanoclusters for COCl₂. Density functional theory at the B3LYP/6-31G(d,p) level is used for optimization, frontier molecular orbital analysis, dipole moment, natural bonding orbitals, bond lengths, adsorption energies, and global reactivity descriptor analysis. Decoration of Zn on pure Mg₁₂O₁₂ delivered two geometries named as Y1 and Y2 with adsorption energy values of -388.91 and -403.11 kJ/mol, respectively. Adsorption of COCl₂ on pure Mg₁₂O₁₂ also delivered two geometries (X1 and X2) with different orientations of COCl₂. The computed adsorption energy values of X1 and X2 are -44.92 and -71.32 kJ/mol. However, adsorption of COCl₂ on Zn-decorated Mg₁₂O₁₂ offered two geometries named as Z1 and Z2 with adsorption energy values of -455.22 and -419.04 kJ/mol, respectively. These adsorption energy values suggested that Zn decoration significantly enhances the adsorption capability of COCl₂ gas. Further, the narrow band gap and large dipole moment values of COCl₂-adsorbed Zn-decorated Mg₁₂O₁₂ nanoclusters suggested that designed systems are efficient candidates for COCl₂ adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated Mg₁₂O₁₂ nanoclusters are efficient aspirants for the development of high-performance COCl₂ sensing materials.

SUBMITTER: Hussain S

PROVIDER: S-EPMC8340102 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), and CH2N2@ZrMgO (CZ1), in addition to pristine MgO nanocages. The investigation involves a theoretical analysis employing the DFT/ωB97XD method at the GenECP/6-311++G(d,p)/SDD level of theory. Notably, the examination of bond lengths within the MgO cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Å), and Mg23-O4 (1.952 Å), thereby offering valuable insights into the structural properties and interactions with CH2N2 gas. Intriguingly, after the interaction, bond length variations were observed, with CH2N2@MgO exhibiting shorter bonds and CH2N2@YMgO showcasing longer bonds. Meanwhile, CH2N2@ZrMgO displayed shorter bonds, except for a longer bond in Mg19-O4, suggesting increased stability due to shorter bond distances. The study further investigated the electronic properties, revealing changes in the energy gap that influenced electrical conductivity and sensitivity. The energy gap increased for Zr@MgO, CH2N2@MgO, CH2N2@YMgO, and CH2N2@ZrMgO, indicating weak interactions on the MgO surface. Conversely, Y@MgO showed a decrease in energy, suggesting a strong interaction. The pure MgO surface exhibited the ability to donate and accept electrons, resulting in an energy gap of 4.799 eV. Surfaces decorated with yttrium and zirconium exhibited decreased energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as decreased energy gap, indicating increased conductivity and sensitivity. Notably, Zr@MgO had the highest energy gap before CH2N2 adsorption, but C1 exhibited a significantly higher energy gap after adsorption, implying increased conductivity and sensitivity. The study also examined the density of states, demonstrating significant variations in the electronic properties of MgO and its decorated surfaces due to CH2N2 adsorption. Moreover, various analysis techniques were employed, including natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) analysis, which provided insights into bonding, charge density, and intermolecular interactions. The findings contribute to a deeper understanding of the sensing mechanisms of CH2N2 gas on nanocage surfaces, shedding light on adsorption energy, conductivity, and recovery time. These results hold significance for gas-sensing applications and provide a basis for further exploration and development in this field.

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A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂ Nanoclusters for Efficient COCl₂ Adsorption: A Step Forward toward the Development of COCl₂ Sensing Materials.

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A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials.

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A Theoretical Framework of Zinc-Decorated Inorganic Mg₁₂O₁₂ Nanoclusters for Efficient COCl₂ Adsorption: A Step Forward toward the Development of COCl₂ Sensing Materials.