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In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.

ABSTRACT: Gas sensors are widely used for detection of environmental pollution caused by various environmental factors such as road traffic and combustion of fossil fuels. Nitrogen dioxide (NO₂) is one of the leading pollutants of the present age, which causes a number of serious health issues including acute bronchitis, cough, and phlegm, particularly in children. Nowadays, researchers are focused on designing new sensor materials for detection and removal of NO₂ from the environment. In this line, we have made an attempt to design NO₂ sensing materials by using theoretical techniques. Here, we have reported decoration of Mg₁₂O₁₂ nanoclusters with a late transition metal (Cu) by employing density functional theory at the B3LYP/6-31G(d,p) basis set. The decoration of metal on Mg₁₂O₁₂ gives two geometries (M1 and M2) with adsorption energies of -363.81 and -384.09 kJ/mol, respectively. Adsorption of NO₂ on pristine Mg₁₂O₁₂ expressed an adsorption energy value of -62.36 kJ/mol. Adsorption of NO₂ on Cu-decorated Mg₁₂O₁₂ nanocages delivered two geometries (N1 and N2) with adsorption energies of -442.56 and -447.64 kJ/mol. Metal-decorated Mg₁₂O₁₂ nanoclusters offer better adsorption of NO₂ as compared to pristine Mg₁₂O₁₂ . Adsorption of NO₂ on Cu-Mg₁₂O₁₂ nanoclusters also causes narrowing of band gap of magnesium oxide nanoclusters. Large dipole moment, high Q _NBO with large electrophilic index in NO₂-Cu-Mg₁₂O₁₂ nanoclusters suggested that metal-decorated Mg₁₂O₁₂ nanoclusters are efficient candidates for NO₂ adsorption. Different geometric parameters and results of global reactivity descriptors show that NO₂-Cu-Mg₁₂O₁₂ nanoclusters are quite stable in nature with least reactivity. Thus, conceptualized systems are potential candidates for applications in NO₂ sensing materials.

SUBMITTER: Hussain S

PROVIDER: S-EPMC8190788 | 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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In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.

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In Silico Designing of Mg12O12 Nanoclusters with a Late Transition Metal for NO2 Adsorption: An Efficient Approach toward the Development of NO2 Sensing Materials.

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In Silico Designing of Mg₁₂O₁₂ Nanoclusters with a Late Transition Metal for NO₂ Adsorption: An Efficient Approach toward the Development of NO₂ Sensing Materials.